CID 3004455

Nsc656589

Structural Information

Molecular Formula
C14H17N3OS
SMILES
CC1CN(C2=CC=CC=C2NC1=O)C(=S)NCC=C
InChI
InChI=1S/C14H17N3OS/c1-3-8-15-14(19)17-9-10(2)13(18)16-11-6-4-5-7-12(11)17/h3-7,10H,1,8-9H2,2H3,(H,15,19)(H,16,18)
InChIKey
LVTMJCXGQRVXRR-UHFFFAOYSA-N
Compound name
3-methyl-2-oxo-N-prop-2-enyl-3,4-dihydro-1H-1,5-benzodiazepine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.10922 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.11650 162.4
[M+Na]+ 298.09844 167.4
[M-H]- 274.10194 163.7
[M+NH4]+ 293.14304 175.7
[M+K]+ 314.07238 166.5
[M+H-H2O]+ 258.10648 154.9
[M+HCOO]- 320.10742 173.4
[M+CH3COO]- 334.12307 199.3
[M+Na-2H]- 296.08389 162.8
[M]+ 275.10867 157.3
[M]- 275.10977 157.3
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.