CID 20824578

36035-10-6

Structural Information

Molecular Formula
C10H11NS
SMILES
CC1=CSC2=C1C=C(C=C2)CN
InChI
InChI=1S/C10H11NS/c1-7-6-12-10-3-2-8(5-11)4-9(7)10/h2-4,6H,5,11H2,1H3
InChIKey
ZKDBSLNAQMHXBW-UHFFFAOYSA-N
Compound name
(3-methyl-1-benzothiophen-5-yl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.06122 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.068496 134.0
[M+Na]+ 200.050438 145.1
[M-H]- 176.053944 139.4
[M+NH4]+ 195.095043 158.0
[M+K]+ 216.024378 140.9
[M+H-H2O]+ 160.058480 129.2
[M+HCOO]- 222.059421 155.6
[M+CH3COO]- 236.075071 149.0
[M+Na-2H]- 198.035886 138.3
[M]+ 177.06067142 136.9
[M]- 177.06176858 136.9
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.