PubChemLite - 132418-55-4 (C25H27ClN6S2)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NC5CCCCC5)C(=NC2)C6=CC=CC=C6Cl

InChI

InChI=1S/C25H27ClN6S2/c1-15-29-30-21-13-27-23(17-9-5-6-10-19(17)26)22-18-11-12-31(14-20(18)34-24(22)32(15)21)25(33)28-16-7-3-2-4-8-16/h5-6,9-10,16H,2-4,7-8,11-14H2,1H3,(H,28,33)

InChIKey

VWSRVXSMCIFSQU-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-N-cyclohexyl-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	511.14998	218.5
[M+Na]+	533.13192	228.0
[M-H]-	509.13542	225.4
[M+NH4]+	528.17652	226.9
[M+K]+	549.10586	222.8
[M+H-H2O]+	493.13996	209.1
[M+HCOO]-	555.14090	217.0
[M+CH3COO]-	569.15655	224.3
[M+Na-2H]-	531.11737	213.7
[M]+	510.14215	217.8
[M]-	510.14325	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.14998

218.5

[M+Na]+

533.13192

228.0

[M-H]-

509.13542

225.4

[M+NH4]+

528.17652

226.9

[M+K]+

549.10586

222.8

[M+H-H2O]+

493.13996

209.1

[M+HCOO]-

555.14090

217.0

[M+CH3COO]-

569.15655

224.3

[M+Na-2H]-

531.11737

213.7

[M]+

510.14215

217.8

[M]-

510.14325

217.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

132418-55-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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