CID 66748

94-34-8

Structural Information

Molecular Formula
C10H12N2
SMILES
CN(CCC#N)C1=CC=CC=C1
InChI
InChI=1S/C10H12N2/c1-12(9-5-8-11)10-6-3-2-4-7-10/h2-4,6-7H,5,9H2,1H3
InChIKey
IXXLKTZOCSRXEM-UHFFFAOYSA-N
Compound name
3-(N-methylanilino)propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

632
Patents

160.10005 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.10733 136.3
[M+Na]+ 183.08927 144.8
[M-H]- 159.09277 140.4
[M+NH4]+ 178.13387 155.2
[M+K]+ 199.06321 142.6
[M+H-H2O]+ 143.09731 123.4
[M+HCOO]- 205.09825 158.2
[M+CH3COO]- 219.11390 196.0
[M+Na-2H]- 181.07472 142.9
[M]+ 160.09950 131.9
[M]- 160.10060 131.9
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