CID 287594

3-(3-chloro-phenylamino)-propionitrile

Structural Information

Molecular Formula
C9H9ClN2
SMILES
C1=CC(=CC(=C1)Cl)NCCC#N
InChI
InChI=1S/C9H9ClN2/c10-8-3-1-4-9(7-8)12-6-2-5-11/h1,3-4,7,12H,2,6H2
InChIKey
FHMOSLSCFOUAOT-UHFFFAOYSA-N
Compound name
3-(3-chloroanilino)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

180.04543 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.052706 138.4
[M+Na]+ 203.034648 148.9
[M-H]- 179.038154 141.6
[M+NH4]+ 198.079253 157.1
[M+K]+ 219.008588 143.9
[M+H-H2O]+ 163.042690 127.0
[M+HCOO]- 225.043631 156.1
[M+CH3COO]- 239.059281 194.5
[M+Na-2H]- 201.020096 145.1
[M]+ 180.04488142 134.7
[M]- 180.04597858 134.7
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