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
2
Annotation Hits

0
References

6
Patents

197.0259 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03318 135.2
[M+Na]+ 220.01512 141.9
[M-H]- 196.01862 138.3
[M+NH4]+ 215.05972 152.9
[M+K]+ 235.98906 134.3
[M+H-H2O]+ 180.02316 133.4
[M+HCOO]- 242.02410 155.7
[M+CH3COO]- 256.03975 180.5
[M+Na-2H]- 218.00057 138.7
[M]+ 197.02535 130.6
[M]- 197.02645 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