CID 9964218

(2e)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile

Structural Information

Molecular Formula
C11H12N2
SMILES
CC1=CC(=CC(=C1N)C)/C=C/C#N
InChI
InChI=1S/C11H12N2/c1-8-6-10(4-3-5-12)7-9(2)11(8)13/h3-4,6-7H,13H2,1-2H3/b4-3+
InChIKey
JNRBSZUSHVFWIK-ONEGZZNKSA-N
Compound name
(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

442
Patents

172.10005 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.107326 140.4
[M+Na]+ 195.089268 151.2
[M-H]- 171.092774 143.9
[M+NH4]+ 190.133873 159.0
[M+K]+ 211.063208 147.2
[M+H-H2O]+ 155.097310 128.6
[M+HCOO]- 217.098251 161.2
[M+CH3COO]- 231.113901 196.6
[M+Na-2H]- 193.074716 144.2
[M]+ 172.09950142 134.6
[M]- 172.10059858 134.6
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