CID 3059979

77529-08-9

Structural Information

Molecular Formula
C9H14N2S
SMILES
CC1=NC2=C(S1)CC(CC2)CN
InChI
InChI=1S/C9H14N2S/c1-6-11-8-3-2-7(5-10)4-9(8)12-6/h7H,2-5,10H2,1H3
InChIKey
WJFLDMYJLPOASW-UHFFFAOYSA-N
Compound name
(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.08777 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.09505 137.5
[M+Na]+ 205.07699 145.9
[M-H]- 181.08049 140.3
[M+NH4]+ 200.12159 159.6
[M+K]+ 221.05093 142.6
[M+H-H2O]+ 165.08503 131.9
[M+HCOO]- 227.08597 153.9
[M+CH3COO]- 241.10162 150.5
[M+Na-2H]- 203.06244 139.4
[M]+ 182.08722 136.3
[M]- 182.08832 136.3
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.