CID 45121702

864437-40-1

Structural Information

Molecular Formula
C6H7NO2S
SMILES
CCC1=C(N=CS1)C(=O)O
InChI
InChI=1S/C6H7NO2S/c1-2-4-5(6(8)9)7-3-10-4/h3H,2H2,1H3,(H,8,9)
InChIKey
QIQDSRGAGHUIID-UHFFFAOYSA-N
Compound name
5-ethyl-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

157.01974 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.02702 130.1
[M+Na]+ 180.00896 139.5
[M-H]- 156.01246 131.9
[M+NH4]+ 175.05356 151.6
[M+K]+ 195.98290 137.6
[M+H-H2O]+ 140.01700 124.8
[M+HCOO]- 202.01794 147.9
[M+CH3COO]- 216.03359 171.3
[M+Na-2H]- 177.99441 131.6
[M]+ 157.01919 132.4
[M]- 157.02029 132.4
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