CID 57486043

2196246-47-4

Structural Information

Molecular Formula
C7H7NO2S
SMILES
CC1=C(SC=N1)/C=C/C(=O)O
InChI
InChI=1S/C7H7NO2S/c1-5-6(11-4-8-5)2-3-7(9)10/h2-4H,1H3,(H,9,10)/b3-2+
InChIKey
FMNDJJGIDWGPPY-NSCUHMNNSA-N
Compound name
(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

169.01974 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.027016 134.0
[M+Na]+ 192.008958 143.3
[M-H]- 168.012464 135.7
[M+NH4]+ 187.053563 155.0
[M+K]+ 207.982898 140.6
[M+H-H2O]+ 152.017000 128.6
[M+HCOO]- 214.017941 151.7
[M+CH3COO]- 228.033591 172.7
[M+Na-2H]- 189.994406 135.0
[M]+ 169.01919142 135.9
[M]- 169.02028858 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