CID 82502514

5-(aminomethyl)-2-methylbenzonitrile

Structural Information

Molecular Formula
C9H10N2
SMILES
CC1=C(C=C(C=C1)CN)C#N
InChI
InChI=1S/C9H10N2/c1-7-2-3-8(5-10)4-9(7)6-11/h2-4H,5,10H2,1H3
InChIKey
IBHTYPGPNKZSNB-UHFFFAOYSA-N
Compound name
5-(aminomethyl)-2-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

146.0844 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.09168 132.5
[M+Na]+ 169.07362 142.9
[M-H]- 145.07712 135.8
[M+NH4]+ 164.11822 151.7
[M+K]+ 185.04756 139.7
[M+H-H2O]+ 129.08166 120.6
[M+HCOO]- 191.08260 153.7
[M+CH3COO]- 205.09825 191.5
[M+Na-2H]- 167.05907 138.0
[M]+ 146.08385 126.4
[M]- 146.08495 126.4
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