CID 12668182

70102-34-0

Structural Information

Molecular Formula

C₇H₆N₂O₂S

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(=S)N

InChI

InChI=1S/C7H6N2O2S/c8-7(12)5-2-1-3-6(4-5)9(10)11/h1-4H,(H2,8,12)

InChIKey

HDQCHDWHHGEXQE-UHFFFAOYSA-N

Compound name

3-nitrobenzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 91
Patents: 182.015 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	183.02228	132.7
[M+Na]+	205.00422	139.6
[M-H]-	181.00772	136.2
[M+NH4]+	200.04882	151.5
[M+K]+	220.97816	132.5
[M+H-H2O]+	165.01226	131.3
[M+HCOO]-	227.01320	153.1
[M+CH3COO]-	241.02885	175.2
[M+Na-2H]-	202.98967	137.2
[M]+	182.01445	129.6
[M]-	182.01555	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe