CID 45077013

1375964-49-0

Structural Information

Molecular Formula
C8H8N2S
SMILES
C1=CC2=C(C=C1CN)SC=N2
InChI
InChI=1S/C8H8N2S/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,5H,4,9H2
InChIKey
FCGXLCNBWYIEAA-UHFFFAOYSA-N
Compound name
1,3-benzothiazol-6-ylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2090
Patents

164.04082 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.04810 128.8
[M+Na]+ 187.03004 140.1
[M-H]- 163.03354 132.8
[M+NH4]+ 182.07464 151.8
[M+K]+ 203.00398 136.3
[M+H-H2O]+ 147.03808 123.3
[M+HCOO]- 209.03902 150.0
[M+CH3COO]- 223.05467 143.7
[M+Na-2H]- 185.01549 134.9
[M]+ 164.04027 131.2
[M]- 164.04137 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