CID 57907421

933733-23-4

Structural Information

Molecular Formula
C9H11NO2S
SMILES
CC1=NC2=C(S1)CCCC2C(=O)O
InChI
InChI=1S/C9H11NO2S/c1-5-10-8-6(9(11)12)3-2-4-7(8)13-5/h6H,2-4H2,1H3,(H,11,12)
InChIKey
VFRODOHJPWZONY-UHFFFAOYSA-N
Compound name
2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

197.05106 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.058336 140.6
[M+Na]+ 220.040278 149.0
[M-H]- 196.043784 142.7
[M+NH4]+ 215.084883 161.7
[M+K]+ 236.014218 146.3
[M+H-H2O]+ 180.048320 135.6
[M+HCOO]- 242.049261 154.7
[M+CH3COO]- 256.064911 179.6
[M+Na-2H]- 218.025726 141.6
[M]+ 197.05051142 140.8
[M]- 197.05160858 140.8
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