CID 40850

53708-55-7

Structural Information

Molecular Formula
C12H17N3
SMILES
CNC[C@H](CC1=CNC2=CC=CC=C21)N
InChI
InChI=1S/C12H17N3/c1-14-8-10(13)6-9-7-15-12-5-3-2-4-11(9)12/h2-5,7,10,14-15H,6,8,13H2,1H3/t10-/m0/s1
InChIKey
HNXYRQIWABISIU-JTQLQIEISA-N
Compound name
(2S)-3-(1H-indol-3-yl)-1-N-methylpropane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.14224 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.14952 144.7
[M+Na]+ 226.13146 151.8
[M-H]- 202.13496 146.3
[M+NH4]+ 221.17606 164.0
[M+K]+ 242.10540 147.3
[M+H-H2O]+ 186.13950 137.8
[M+HCOO]- 248.14044 168.1
[M+CH3COO]- 262.15609 188.7
[M+Na-2H]- 224.11691 150.6
[M]+ 203.14169 142.7
[M]- 203.14279 142.7
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.