PubChemLite - Schembl7488277 (C21H25ClN4OS)

Structural Information

Molecular Formula

SMILES

CC1(C2CC[C@H](C1C2)CNC3=NN=C(S3)NC(=O)/C=C/C4=CC=CC=C4Cl)C

InChI

InChI=1S/C21H25ClN4OS/c1-21(2)15-9-7-14(16(21)11-15)12-23-19-25-26-20(28-19)24-18(27)10-8-13-5-3-4-6-17(13)22/h3-6,8,10,14-16H,7,9,11-12H2,1-2H3,(H,23,25)(H,24,26,27)/b10-8+/t14-,15?,16?/m0/s1

InChIKey

BPVXWIBEXLMPRK-PBNLUFPMSA-N

Compound name

(E)-3-(2-chlorophenyl)-N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide

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]+	417.15105	200.1
[M+Na]+	439.13299	203.7
[M-H]-	415.13649	201.1
[M+NH4]+	434.17759	210.0
[M+K]+	455.10693	200.9
[M+H-H2O]+	399.14103	187.7
[M+HCOO]-	461.14197	203.0
[M+CH3COO]-	475.15762	206.2
[M+Na-2H]-	437.11844	203.1
[M]+	416.14322	214.6
[M]-	416.14432	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.15105

200.1

[M+Na]+

439.13299

203.7

[M-H]-

415.13649

201.1

[M+NH4]+

434.17759

210.0

[M+K]+

455.10693

200.9

[M+H-H2O]+

399.14103

187.7

[M+HCOO]-

461.14197

203.0

[M+CH3COO]-

475.15762

206.2

[M+Na-2H]-

437.11844

203.1

[M]+

416.14322

214.6

[M]-

416.14432

214.6

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

Schembl7488277

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe