CID 781748

2-(aminothioxomethyl)benzohydrazide

Structural Information

Molecular Formula
C8H9N3OS
SMILES
C1=CC=C(C=C1)C(=O)NNC(=S)N
InChI
InChI=1S/C8H9N3OS/c9-8(13)11-10-7(12)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H3,9,11,13)
InChIKey
OWKWAVBMKKZMHE-UHFFFAOYSA-N
Compound name
benzamidothiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

69
Patents

195.04663 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.05391 140.3
[M+Na]+ 218.03585 145.8
[M-H]- 194.03935 143.4
[M+NH4]+ 213.08045 158.7
[M+K]+ 234.00979 142.6
[M+H-H2O]+ 178.04389 133.4
[M+HCOO]- 240.04483 160.5
[M+CH3COO]- 254.06048 186.3
[M+Na-2H]- 216.02130 143.6
[M]+ 195.04608 137.1
[M]- 195.04718 137.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe