CID 18424090

4-(aminomethyl)-3-methoxybenzonitrile

Structural Information

Molecular Formula
C9H10N2O
SMILES
COC1=C(C=CC(=C1)C#N)CN
InChI
InChI=1S/C9H10N2O/c1-12-9-4-7(5-10)2-3-8(9)6-11/h2-4H,6,11H2,1H3
InChIKey
JNJAPMLMOXTHJP-UHFFFAOYSA-N
Compound name
4-(aminomethyl)-3-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

162.07932 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.086596 134.8
[M+Na]+ 185.068538 145.1
[M-H]- 161.072044 138.1
[M+NH4]+ 180.113143 153.4
[M+K]+ 201.042478 142.5
[M+H-H2O]+ 145.076580 122.7
[M+HCOO]- 207.077521 156.2
[M+CH3COO]- 221.093171 193.3
[M+Na-2H]- 183.053986 140.3
[M]+ 162.07877142 130.0
[M]- 162.07986858 130.0
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