CID 14025826

4-(3-aminopropoxy)benzonitrile

Structural Information

Molecular Formula
C10H12N2O
SMILES
C1=CC(=CC=C1C#N)OCCCN
InChI
InChI=1S/C10H12N2O/c11-6-1-7-13-10-4-2-9(8-12)3-5-10/h2-5H,1,6-7,11H2
InChIKey
GGQULJYGPHOTSA-UHFFFAOYSA-N
Compound name
4-(3-aminopropoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

176.09496 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.10224 138.9
[M+Na]+ 199.08418 148.0
[M-H]- 175.08768 141.6
[M+NH4]+ 194.12878 156.6
[M+K]+ 215.05812 145.0
[M+H-H2O]+ 159.09222 126.3
[M+HCOO]- 221.09316 160.0
[M+CH3COO]- 235.10881 195.0
[M+Na-2H]- 197.06963 144.6
[M]+ 176.09441 134.1
[M]- 176.09551 134.1
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

patents stripe