CID 3000356

136722-93-5

Structural Information

Molecular Formula
C16H22ClN3S
SMILES
C[C@H]1CN(C2=C(CN1CC3CC3)C=C(C=C2)Cl)C(=S)NC
InChI
InChI=1S/C16H22ClN3S/c1-11-8-20(16(21)18-2)15-6-5-14(17)7-13(15)10-19(11)9-12-3-4-12/h5-7,11-12H,3-4,8-10H2,1-2H3,(H,18,21)/t11-/m0/s1
InChIKey
FPTFQXPHOINGAF-NSHDSACASA-N
Compound name
(3S)-7-chloro-4-(cyclopropylmethyl)-N,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.12228 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12956 167.3
[M+Na]+ 346.11150 174.5
[M-H]- 322.11500 172.6
[M+NH4]+ 341.15610 176.2
[M+K]+ 362.08544 172.5
[M+H-H2O]+ 306.11954 159.0
[M+HCOO]- 368.12048 175.2
[M+CH3COO]- 382.13613 176.1
[M+Na-2H]- 344.09695 166.7
[M]+ 323.12173 167.5
[M]- 323.12283 167.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.