CID 16795600

3-({[2-(dimethylamino)ethyl]amino}methyl)benzonitrile dihydrochloride

Structural Information

Molecular Formula
C12H17N3
SMILES
CN(C)CCNCC1=CC(=CC=C1)C#N
InChI
InChI=1S/C12H17N3/c1-15(2)7-6-14-10-12-5-3-4-11(8-12)9-13/h3-5,8,14H,6-7,10H2,1-2H3
InChIKey
VWZGCQDSOZNZQE-UHFFFAOYSA-N
Compound name
3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.14224 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.149516 148.7
[M+Na]+ 226.131458 156.2
[M-H]- 202.134964 152.6
[M+NH4]+ 221.176063 165.9
[M+K]+ 242.105398 154.0
[M+H-H2O]+ 186.139500 135.2
[M+HCOO]- 248.140441 170.7
[M+CH3COO]- 262.156091 206.8
[M+Na-2H]- 224.116906 153.7
[M]+ 203.14169142 144.5
[M]- 203.14278858 144.5
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.