CID 342914

1-(3-amino-4-methylphenyl)ethanone

Structural Information

Molecular Formula
C9H11NO
SMILES
CC1=C(C=C(C=C1)C(=O)C)N
InChI
InChI=1S/C9H11NO/c1-6-3-4-8(7(2)11)5-9(6)10/h3-5H,10H2,1-2H3
InChIKey
MCQYTLIHRDCHHT-UHFFFAOYSA-N
Compound name
1-(3-amino-4-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

141
Patents

149.08406 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.09134 129.9
[M+Na]+ 172.07328 138.4
[M-H]- 148.07678 133.8
[M+NH4]+ 167.11788 151.1
[M+K]+ 188.04722 136.5
[M+H-H2O]+ 132.08132 124.6
[M+HCOO]- 194.08226 154.3
[M+CH3COO]- 208.09791 179.7
[M+Na-2H]- 170.05873 134.7
[M]+ 149.08351 128.9
[M]- 149.08461 128.9
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