CID 16227549

201142-75-8

Structural Information

Molecular Formula
C7H7NO2S
SMILES
CC1=NC(=CS1)/C=C/C(=O)O
InChI
InChI=1S/C7H7NO2S/c1-5-8-6(4-11-5)2-3-7(9)10/h2-4H,1H3,(H,9,10)/b3-2+
InChIKey
XLGMDBLELDJXLS-NSCUHMNNSA-N
Compound name
(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

169.01974 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.02702 134.0
[M+Na]+ 192.00896 143.3
[M-H]- 168.01246 135.7
[M+NH4]+ 187.05356 155.0
[M+K]+ 207.98290 140.6
[M+H-H2O]+ 152.01700 128.6
[M+HCOO]- 214.01794 151.7
[M+CH3COO]- 228.03359 172.7
[M+Na-2H]- 189.99441 135.0
[M]+ 169.01919 135.9
[M]- 169.02029 135.9
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