CID 14100

3-anilinopropionitrile

Structural Information

Molecular Formula
C9H10N2
SMILES
C1=CC=C(C=C1)NCCC#N
InChI
InChI=1S/C9H10N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,11H,4,8H2
InChIKey
FENJKTQEFUPECW-UHFFFAOYSA-N
Compound name
3-anilinopropanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

918
Patents

146.0844 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.09168 132.0
[M+Na]+ 169.07362 140.7
[M-H]- 145.07712 134.9
[M+NH4]+ 164.11822 150.8
[M+K]+ 185.04756 137.6
[M+H-H2O]+ 129.08166 119.5
[M+HCOO]- 191.08260 153.7
[M+CH3COO]- 205.09825 190.1
[M+Na-2H]- 167.05907 139.8
[M]+ 146.08385 126.1
[M]- 146.08495 126.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe