CID 2416544

3-[(2,5-dimethylphenyl)amino]propanenitrile

Structural Information

Molecular Formula
C11H14N2
SMILES
CC1=CC(=C(C=C1)C)NCCC#N
InChI
InChI=1S/C11H14N2/c1-9-4-5-10(2)11(8-9)13-7-3-6-12/h4-5,8,13H,3,7H2,1-2H3
InChIKey
PNMWBFBRYBSXJY-UHFFFAOYSA-N
Compound name
3-(2,5-dimethylanilino)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

6
Patents

174.11569 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.122966 139.5
[M+Na]+ 197.104908 149.1
[M-H]- 173.108414 143.0
[M+NH4]+ 192.149513 158.0
[M+K]+ 213.078848 145.9
[M+H-H2O]+ 157.112950 127.3
[M+HCOO]- 219.113891 160.7
[M+CH3COO]- 233.129541 197.5
[M+Na-2H]- 195.090356 145.1
[M]+ 174.11514142 135.0
[M]- 174.11623858 135.0
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