CID 121449267

2055779-20-7

Structural Information

Molecular Formula
C6H4INO4S
SMILES
COC(=O)C1=C(C(=NS1)C(=O)O)I
InChI
InChI=1S/C6H4INO4S/c1-12-6(11)4-2(7)3(5(9)10)8-13-4/h1H3,(H,9,10)
InChIKey
ZVLBPQKFJTWDJT-UHFFFAOYSA-N
Compound name
4-iodo-5-methoxycarbonyl-1,2-thiazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

312.8906 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.89788 150.0
[M+Na]+ 335.87982 152.4
[M-H]- 311.88332 145.3
[M+NH4]+ 330.92442 164.5
[M+K]+ 351.85376 156.8
[M+H-H2O]+ 295.88786 141.1
[M+HCOO]- 357.88880 162.4
[M+CH3COO]- 371.90445 187.5
[M+Na-2H]- 333.86527 137.9
[M]+ 312.89005 151.5
[M]- 312.89115 151.5
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