CID 3004456

Nsc656590

Structural Information

Molecular Formula
C14H16ClN3OS
SMILES
CC1CN(C2=C(C=C(C=C2)Cl)NC1=O)C(=S)NCC=C
InChI
InChI=1S/C14H16ClN3OS/c1-3-6-16-14(20)18-8-9(2)13(19)17-11-7-10(15)4-5-12(11)18/h3-5,7,9H,1,6,8H2,2H3,(H,16,20)(H,17,19)
InChIKey
QBFISCXHYGJJAE-UHFFFAOYSA-N
Compound name
7-chloro-3-methyl-4-oxo-N-prop-2-enyl-3,5-dihydro-2H-1,5-benzodiazepine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.07025 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.07753 167.7
[M+Na]+ 332.05947 174.8
[M-H]- 308.06297 169.1
[M+NH4]+ 327.10407 181.0
[M+K]+ 348.03341 172.7
[M+H-H2O]+ 292.06751 160.5
[M+HCOO]- 354.06845 174.5
[M+CH3COO]- 368.08410 203.9
[M+Na-2H]- 330.04492 167.2
[M]+ 309.06970 164.7
[M]- 309.07080 164.7
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.