CID 92438

56527-65-2

Structural Information

Molecular Formula
C8H4N2O4S2
SMILES
C1=C(SC(=C1)[N+](=O)[O-])C2=NC(=CS2)C(=O)O
InChI
InChI=1S/C8H4N2O4S2/c11-8(12)4-3-15-7(9-4)5-1-2-6(16-5)10(13)14/h1-3H,(H,11,12)
InChIKey
SNNIGNLXYVEYOC-UHFFFAOYSA-N
Compound name
2-(5-nitrothiophen-2-yl)-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.96124 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.96852 152.0
[M+Na]+ 278.95046 161.5
[M-H]- 254.95396 157.9
[M+NH4]+ 273.99506 170.2
[M+K]+ 294.92440 153.7
[M+H-H2O]+ 238.95850 150.8
[M+HCOO]- 300.95944 168.2
[M+CH3COO]- 314.97509 180.2
[M+Na-2H]- 276.93591 153.4
[M]+ 255.96069 153.8
[M]- 255.96179 153.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.