CID 15953680

921927-88-0

Structural Information

Molecular Formula
C6H5NO3S
SMILES
COC(=O)C1=CSC(=N1)C=O
InChI
InChI=1S/C6H5NO3S/c1-10-6(9)4-3-11-5(2-8)7-4/h2-3H,1H3
InChIKey
MYVFZBRIMAKBEP-UHFFFAOYSA-N
Compound name
methyl 2-formyl-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

170.99901 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.00629 132.0
[M+Na]+ 193.98823 142.1
[M-H]- 169.99173 135.3
[M+NH4]+ 189.03283 153.6
[M+K]+ 209.96217 141.0
[M+H-H2O]+ 153.99627 126.5
[M+HCOO]- 215.99721 151.8
[M+CH3COO]- 230.01286 174.4
[M+Na-2H]- 191.97368 134.1
[M]+ 170.99846 136.9
[M]- 170.99956 136.9
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