CID 139594318

2-amino-5-[(2,2-dimethylpropylamino)-hydroxymethyl]benzonitrile

Structural Information

Molecular Formula
C13H19N3O
SMILES
CC(C)(C)CNC(C1=CC(=C(C=C1)N)C#N)O
InChI
InChI=1S/C13H19N3O/c1-13(2,3)8-16-12(17)9-4-5-11(15)10(6-9)7-14/h4-6,12,16-17H,8,15H2,1-3H3
InChIKey
BFJCOXKXNAFGAP-UHFFFAOYSA-N
Compound name
2-amino-5-[(2,2-dimethylpropylamino)-hydroxymethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.15282 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.160096 161.8
[M+Na]+ 256.142038 169.1
[M-H]- 232.145544 163.3
[M+NH4]+ 251.186643 176.7
[M+K]+ 272.115978 166.3
[M+H-H2O]+ 216.150080 149.3
[M+HCOO]- 278.151021 179.0
[M+CH3COO]- 292.166671 207.1
[M+Na-2H]- 254.127486 164.0
[M]+ 233.15227142 154.5
[M]- 233.15336858 154.5
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.