CID 97444

4-(aminocarbonyl)phenyl acetate

Structural Information

Molecular Formula
C9H9NO3
SMILES
CC(=O)OC1=CC=C(C=C1)C(=O)N
InChI
InChI=1S/C9H9NO3/c1-6(11)13-8-4-2-7(3-5-8)9(10)12/h2-5H,1H3,(H2,10,12)
InChIKey
BFASOGCHMDYMBM-UHFFFAOYSA-N
Compound name
(4-carbamoylphenyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

179.05824 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 135.8
[M+Na]+ 202.04746 143.3
[M-H]- 178.05096 139.3
[M+NH4]+ 197.09206 155.2
[M+K]+ 218.02140 142.3
[M+H-H2O]+ 162.05550 129.8
[M+HCOO]- 224.05644 159.8
[M+CH3COO]- 238.07209 182.1
[M+Na-2H]- 200.03291 140.0
[M]+ 179.05769 135.8
[M]- 179.05879 135.8
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