CID 84675177

4,5-dimethyl-1,3-benzothiazole-7-carboxylic acid

Structural Information

Molecular Formula
C10H9NO2S
SMILES
CC1=CC(=C2C(=C1C)N=CS2)C(=O)O
InChI
InChI=1S/C10H9NO2S/c1-5-3-7(10(12)13)9-8(6(5)2)11-4-14-9/h3-4H,1-2H3,(H,12,13)
InChIKey
QBIRNIFAAPQQRT-UHFFFAOYSA-N
Compound name
4,5-dimethyl-1,3-benzothiazole-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.0354 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.042676 140.8
[M+Na]+ 230.024618 152.9
[M-H]- 206.028124 144.5
[M+NH4]+ 225.069223 162.2
[M+K]+ 245.998558 149.1
[M+H-H2O]+ 190.032660 135.9
[M+HCOO]- 252.033601 158.9
[M+CH3COO]- 266.049251 182.8
[M+Na-2H]- 228.010066 143.5
[M]+ 207.03485142 146.1
[M]- 207.03594858 146.1
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.