CID 3614339

3-methyl-2-(phenylamino)butanenitrile

Structural Information

Molecular Formula
C11H14N2
SMILES
CC(C)C(C#N)NC1=CC=CC=C1
InChI
InChI=1S/C11H14N2/c1-9(2)11(8-12)13-10-6-4-3-5-7-10/h3-7,9,11,13H,1-2H3
InChIKey
TWTJGYGSDXJGLB-UHFFFAOYSA-N
Compound name
2-anilino-3-methylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

174.11569 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.12297 143.2
[M+Na]+ 197.10491 150.7
[M-H]- 173.10841 146.0
[M+NH4]+ 192.14951 160.9
[M+K]+ 213.07885 148.0
[M+H-H2O]+ 157.11295 130.5
[M+HCOO]- 219.11389 162.5
[M+CH3COO]- 233.12954 197.0
[M+Na-2H]- 195.09036 147.5
[M]+ 174.11514 136.8
[M]- 174.11624 136.8
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