PubChemLite - 132418-33-8 (C23H25ClN6S2)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NC(C)(C)C)C(=NC2)C5=CC=CC=C5Cl

InChI

InChI=1S/C23H25ClN6S2/c1-13-27-28-18-11-25-20(14-7-5-6-8-16(14)24)19-15-9-10-29(22(31)26-23(2,3)4)12-17(15)32-21(19)30(13)18/h5-8H,9-12H2,1-4H3,(H,26,31)

InChIKey

RKHBZDOTXWIJPX-UHFFFAOYSA-N

Compound name

N-tert-butyl-9-(2-chlorophenyl)-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]+	485.13436	218.2
[M+Na]+	507.11630	229.8
[M-H]-	483.11980	223.7
[M+NH4]+	502.16090	228.3
[M+K]+	523.09024	225.6
[M+H-H2O]+	467.12434	210.0
[M+HCOO]-	529.12528	218.0
[M+CH3COO]-	543.14093	225.2
[M+Na-2H]-	505.10175	215.5
[M]+	484.12653	221.9
[M]-	484.12763	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.13436

218.2

[M+Na]+

507.11630

229.8

[M-H]-

483.11980

223.7

[M+NH4]+

502.16090

228.3

[M+K]+

523.09024

225.6

[M+H-H2O]+

467.12434

210.0

[M+HCOO]-

529.12528

218.0

[M+CH3COO]-

543.14093

225.2

[M+Na-2H]-

505.10175

215.5

[M]+

484.12653

221.9

[M]-

484.12763

221.9

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

132418-33-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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