CID 3034350

2-amino-5-nitrothiobenzamide

Structural Information

Molecular Formula
C7H7N3O2S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C(=S)N)N
InChI
InChI=1S/C7H7N3O2S/c8-6-2-1-4(10(11)12)3-5(6)7(9)13/h1-3H,8H2,(H2,9,13)
InChIKey
FHYFXVGYNCGBAT-UHFFFAOYSA-N
Compound name
2-amino-5-nitrobenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

18
Patents

197.0259 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.033176 135.2
[M+Na]+ 220.015118 141.9
[M-H]- 196.018624 138.3
[M+NH4]+ 215.059723 152.9
[M+K]+ 235.989058 134.3
[M+H-H2O]+ 180.023160 133.4
[M+HCOO]- 242.024101 155.7
[M+CH3COO]- 256.039751 180.5
[M+Na-2H]- 218.000566 138.7
[M]+ 197.02535142 130.6
[M]- 197.02644858 130.6
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