CID 3034215

13416-33-6

Structural Information

Molecular Formula

C₄H₄N₂O₂S₂

SMILES

CC1=C(SC(=S)N1)[N+](=O)[O-]

InChI

InChI=1S/C4H4N2O2S2/c1-2-3(6(7)8)10-4(9)5-2/h1H3,(H,5,9)

InChIKey

LJTMQHALPVCERW-UHFFFAOYSA-N

Compound name

4-methyl-5-nitro-3H-1,3-thiazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 175.97142 Da
Monoisotopic Mass: 1.3
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]+	176.97870	129.0
[M+Na]+	198.96064	138.7
[M-H]-	174.96414	131.0
[M+NH4]+	194.00524	149.0
[M+K]+	214.93458	130.3
[M+H-H2O]+	158.96868	128.3
[M+HCOO]-	220.96962	143.1
[M+CH3COO]-	234.98527	167.8
[M+Na-2H]-	196.94609	131.3
[M]+	175.97087	127.2
[M]-	175.97197	127.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe