CID 55282816

4-(1-aminoethyl)-2-methylbenzonitrile

Structural Information

Molecular Formula
C10H12N2
SMILES
CC1=C(C=CC(=C1)C(C)N)C#N
InChI
InChI=1S/C10H12N2/c1-7-5-9(8(2)12)3-4-10(7)6-11/h3-5,8H,12H2,1-2H3
InChIKey
YMRJNHRMERBWPG-UHFFFAOYSA-N
Compound name
4-(1-aminoethyl)-2-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

160.10005 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.10733 137.9
[M+Na]+ 183.08927 147.7
[M-H]- 159.09277 141.2
[M+NH4]+ 178.13387 156.5
[M+K]+ 199.06321 144.7
[M+H-H2O]+ 143.09731 125.9
[M+HCOO]- 205.09825 157.9
[M+CH3COO]- 219.11390 195.0
[M+Na-2H]- 181.07472 141.7
[M]+ 160.09950 131.6
[M]- 160.10060 131.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe