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]+ 204.149516 144.7
[M+Na]+ 226.131458 151.8
[M-H]- 202.134964 146.3
[M+NH4]+ 221.176063 164.0
[M+K]+ 242.105398 147.3
[M+H-H2O]+ 186.139500 137.8
[M+HCOO]- 248.140441 168.1
[M+CH3COO]- 262.156091 188.7
[M+Na-2H]- 224.116906 150.6
[M]+ 203.14169142 142.7
[M]- 203.14278858 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.