CID 129925731

2-methyl-3-(3-methyl-5-isothiazolyl)-2-propenoic acid

Structural Information

Molecular Formula
C8H9NO2S
SMILES
CC1=NSC(=C1)C=C(C)C(=O)O
InChI
InChI=1S/C8H9NO2S/c1-5(8(10)11)3-7-4-6(2)9-12-7/h3-4H,1-2H3,(H,10,11)
InChIKey
OAGIVDIRFHHVHM-UHFFFAOYSA-N
Compound name
2-methyl-3-(3-methyl-1,2-thiazol-5-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.0354 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.04268 138.7
[M+Na]+ 206.02462 147.3
[M-H]- 182.02812 140.3
[M+NH4]+ 201.06922 159.1
[M+K]+ 221.99856 144.8
[M+H-H2O]+ 166.03266 133.2
[M+HCOO]- 228.03360 155.0
[M+CH3COO]- 242.04925 176.6
[M+Na-2H]- 204.01007 138.1
[M]+ 183.03485 140.4
[M]- 183.03595 140.4
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

No patent data available for this compound.