CID 75355439

2-(cyclopropylmethyl)-4-methyl-1,3-thiazole-5-carboxylic acid

Structural Information

Molecular Formula
C9H11NO2S
SMILES
CC1=C(SC(=N1)CC2CC2)C(=O)O
InChI
InChI=1S/C9H11NO2S/c1-5-8(9(11)12)13-7(10-5)4-6-2-3-6/h6H,2-4H2,1H3,(H,11,12)
InChIKey
JPKJSCGSMQKCFW-UHFFFAOYSA-N
Compound name
2-(cyclopropylmethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.05106 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.058336 138.2
[M+Na]+ 220.040278 148.8
[M-H]- 196.043784 143.8
[M+NH4]+ 215.084883 153.4
[M+K]+ 236.014218 144.7
[M+H-H2O]+ 180.048320 132.2
[M+HCOO]- 242.049261 155.6
[M+CH3COO]- 256.064911 183.3
[M+Na-2H]- 218.025726 138.6
[M]+ 197.05051142 143.1
[M]- 197.05160858 143.1
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.