CID 13417983

2044872-82-2

Structural Information

Molecular Formula
C10H12N2O
SMILES
CN1C(C2=CC=CC=C2C1=O)CN
InChI
InChI=1S/C10H12N2O/c1-12-9(6-11)7-4-2-3-5-8(7)10(12)13/h2-5,9H,6,11H2,1H3
InChIKey
XCWLYFPMRHWWAG-UHFFFAOYSA-N
Compound name
3-(aminomethyl)-2-methyl-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.09496 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.10224 136.6
[M+Na]+ 199.08418 146.1
[M-H]- 175.08768 139.9
[M+NH4]+ 194.12878 158.4
[M+K]+ 215.05812 142.9
[M+H-H2O]+ 159.09222 130.6
[M+HCOO]- 221.09316 159.6
[M+CH3COO]- 235.10881 183.4
[M+Na-2H]- 197.06963 141.2
[M]+ 176.09441 135.6
[M]- 176.09551 135.6
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

No patent data available for this compound.