CID 15274233

2-(3-nitrophenyl)-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C10H6N2O4S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=NC(=CS2)C(=O)O
InChI
InChI=1S/C10H6N2O4S/c13-10(14)8-5-17-9(11-8)6-2-1-3-7(4-6)12(15)16/h1-5H,(H,13,14)
InChIKey
UBRRJFUWRWCSMN-UHFFFAOYSA-N
Compound name
2-(3-nitrophenyl)-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

250.00482 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.01210 150.3
[M+Na]+ 272.99404 158.0
[M-H]- 248.99754 155.5
[M+NH4]+ 268.03864 166.6
[M+K]+ 288.96798 150.6
[M+H-H2O]+ 233.00208 148.0
[M+HCOO]- 295.00302 169.4
[M+CH3COO]- 309.01867 181.2
[M+Na-2H]- 270.97949 153.9
[M]+ 250.00427 150.1
[M]- 250.00537 150.1
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

patents stripe