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]+ 184.042676 138.7
[M+Na]+ 206.024618 147.3
[M-H]- 182.028124 140.3
[M+NH4]+ 201.069223 159.1
[M+K]+ 221.998558 144.8
[M+H-H2O]+ 166.032660 133.2
[M+HCOO]- 228.033601 155.0
[M+CH3COO]- 242.049251 176.6
[M+Na-2H]- 204.010066 138.1
[M]+ 183.03485142 140.4
[M]- 183.03594858 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.