CID 76252

5-methoxy-2-methylbenzothiazole

Structural Information

Molecular Formula
C9H9NOS
SMILES
CC1=NC2=C(S1)C=CC(=C2)OC
InChI
InChI=1S/C9H9NOS/c1-6-10-8-5-7(11-2)3-4-9(8)12-6/h3-5H,1-2H3
InChIKey
SAQMNBWVOKYKPZ-UHFFFAOYSA-N
Compound name
5-methoxy-2-methyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

318
Patents

179.04048 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.047756 133.2
[M+Na]+ 202.029698 145.6
[M-H]- 178.033204 138.0
[M+NH4]+ 197.074303 156.4
[M+K]+ 218.003638 142.6
[M+H-H2O]+ 162.037740 127.9
[M+HCOO]- 224.038681 153.9
[M+CH3COO]- 238.054331 148.6
[M+Na-2H]- 200.015146 138.4
[M]+ 179.03993142 139.4
[M]- 179.04102858 139.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe