CID 4720495

880812-31-7

Structural Information

Molecular Formula
C12H14N2S
SMILES
CC1=C(SC=C1)CNCC2=CC=CC=N2
InChI
InChI=1S/C12H14N2S/c1-10-5-7-15-12(10)9-13-8-11-4-2-3-6-14-11/h2-7,13H,8-9H2,1H3
InChIKey
OHMXZQHFVOIBPX-UHFFFAOYSA-N
Compound name
N-[(3-methylthiophen-2-yl)methyl]-1-pyridin-2-ylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.08777 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.095046 146.6
[M+Na]+ 241.076988 155.0
[M-H]- 217.080494 152.5
[M+NH4]+ 236.121593 166.1
[M+K]+ 257.050928 150.7
[M+H-H2O]+ 201.085030 139.3
[M+HCOO]- 263.085971 167.2
[M+CH3COO]- 277.101621 159.7
[M+Na-2H]- 239.062436 149.8
[M]+ 218.08722142 148.4
[M]- 218.08831858 148.4
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.