CID 80484484

1526717-05-4

Structural Information

Molecular Formula
C8H9NO2S
SMILES
C1CC1CC2=NC=C(S2)C(=O)O
InChI
InChI=1S/C8H9NO2S/c10-8(11)6-4-9-7(12-6)3-5-1-2-5/h4-5H,1-3H2,(H,10,11)
InChIKey
HCLQZARDLCZJQU-UHFFFAOYSA-N
Compound name
2-(cyclopropylmethyl)-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

183.0354 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.042676 134.5
[M+Na]+ 206.024618 144.8
[M-H]- 182.028124 140.0
[M+NH4]+ 201.069223 150.0
[M+K]+ 221.998558 141.0
[M+H-H2O]+ 166.032660 128.4
[M+HCOO]- 228.033601 152.4
[M+CH3COO]- 242.049251 179.4
[M+Na-2H]- 204.010066 136.0
[M]+ 183.03485142 138.7
[M]- 183.03594858 138.7
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