CID 45077771

3507-18-4

Structural Information

Molecular Formula
C9H7NO2S
SMILES
CC1=CC2=C(C=C1)N=C(S2)C(=O)O
InChI
InChI=1S/C9H7NO2S/c1-5-2-3-6-7(4-5)13-8(10-6)9(11)12/h2-4H,1H3,(H,11,12)
InChIKey
OIWCTIAIDPNAOO-UHFFFAOYSA-N
Compound name
6-methyl-1,3-benzothiazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

193.01974 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.02702 137.9
[M+Na]+ 216.00896 150.9
[M+NH4]+ 211.05356 146.8
[M+K]+ 231.98290 144.9
[M-H]- 192.01246 139.2
[M+Na-2H]- 213.99441 143.3
[M]+ 193.01919 140.5
[M]- 193.02029 140.5
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