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]+ 204.14952 148.7
[M+Na]+ 226.13146 156.2
[M-H]- 202.13496 152.6
[M+NH4]+ 221.17606 165.9
[M+K]+ 242.10540 154.0
[M+H-H2O]+ 186.13950 135.2
[M+HCOO]- 248.14044 170.7
[M+CH3COO]- 262.15609 206.8
[M+Na-2H]- 224.11691 153.7
[M]+ 203.14169 144.5
[M]- 203.14279 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.