CID 202211

7765-88-0

Structural Information

Molecular Formula
C8H8N2S
SMILES
CNC1=NSC2=CC=CC=C21
InChI
InChI=1S/C8H8N2S/c1-9-8-6-4-2-3-5-7(6)11-10-8/h2-5H,1H3,(H,9,10)
InChIKey
PBOWATRTPOODND-UHFFFAOYSA-N
Compound name
N-methyl-1,2-benzothiazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

164.04082 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.048096 128.5
[M+Na]+ 187.030038 139.8
[M-H]- 163.033544 133.0
[M+NH4]+ 182.074643 151.7
[M+K]+ 203.003978 136.3
[M+H-H2O]+ 147.038080 122.9
[M+HCOO]- 209.039021 150.3
[M+CH3COO]- 223.054671 143.6
[M+Na-2H]- 185.015486 135.5
[M]+ 164.04027142 131.9
[M]- 164.04136858 131.9
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