CID 3059985

77529-14-7

Structural Information

Molecular Formula
C13H22N2S
SMILES
CCCCNCC1CCC2=C(C1)N=C(S2)C
InChI
InChI=1S/C13H22N2S/c1-3-4-7-14-9-11-5-6-13-12(8-11)15-10(2)16-13/h11,14H,3-9H2,1-2H3
InChIKey
BVWYQVHGFIEGIY-UHFFFAOYSA-N
Compound name
N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.15038 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.15766 155.4
[M+Na]+ 261.13960 165.3
[M+NH4]+ 256.18420 164.8
[M+K]+ 277.11354 157.4
[M-H]- 237.14310 158.2
[M+Na-2H]- 259.12505 159.0
[M]+ 238.14983 157.9
[M]- 238.15093 157.9
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.