CID 16773893

926261-49-6

Structural Information

Molecular Formula
C12H9IN2O3S
SMILES
C1=CC=C(C(=C1)C(=O)NC2=NC(=CS2)CC(=O)O)I
InChI
InChI=1S/C12H9IN2O3S/c13-9-4-2-1-3-8(9)11(18)15-12-14-7(6-19-12)5-10(16)17/h1-4,6H,5H2,(H,16,17)(H,14,15,18)
InChIKey
ZUHHMXMOGIHPHD-UHFFFAOYSA-N
Compound name
2-[2-[(2-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.93787 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.94515 173.7
[M+Na]+ 410.92709 174.1
[M-H]- 386.93059 171.2
[M+NH4]+ 405.97169 184.5
[M+K]+ 426.90103 176.0
[M+H-H2O]+ 370.93513 162.8
[M+HCOO]- 432.93607 186.3
[M+CH3COO]- 446.95172 203.0
[M+Na-2H]- 408.91254 161.5
[M]+ 387.93732 172.6
[M]- 387.93842 172.6
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.