CID 69765407

933725-07-6

Structural Information

Molecular Formula
C8H8N2S
SMILES
C1=CC2=C(C=C1CN)N=CS2
InChI
InChI=1S/C8H8N2S/c9-4-6-1-2-8-7(3-6)10-5-11-8/h1-3,5H,4,9H2
InChIKey
FNFFILJWRNVPRK-UHFFFAOYSA-N
Compound name
1,3-benzothiazol-5-ylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

164.04082 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.048096 128.8
[M+Na]+ 187.030038 140.1
[M-H]- 163.033544 132.8
[M+NH4]+ 182.074643 151.8
[M+K]+ 203.003978 136.3
[M+H-H2O]+ 147.038080 123.3
[M+HCOO]- 209.039021 150.0
[M+CH3COO]- 223.054671 143.7
[M+Na-2H]- 185.015486 134.9
[M]+ 164.04027142 131.2
[M]- 164.04136858 131.2
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