CID 1473825

17228-97-6

Structural Information

Molecular Formula
C10H6N2O4S
SMILES
C1=CC(=CC=C1C2=NC(=CS2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H6N2O4S/c13-10(14)8-5-17-9(11-8)6-1-3-7(4-2-6)12(15)16/h1-5H,(H,13,14)
InChIKey
IBVCOHAMYOJGBA-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

37
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

literature stripe

Patent stripe

patents stripe