CID 2018

Actarit

Structural Information

Molecular Formula
C10H11NO3
SMILES
CC(=O)NC1=CC=C(C=C1)CC(=O)O
InChI
InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
InChIKey
MROJXXOCABQVEF-UHFFFAOYSA-N
Compound name
2-(4-acetamidophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

47
References

8432
Patents

193.0739 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.08118 140.5
[M+Na]+ 216.06312 147.1
[M-H]- 192.06662 142.9
[M+NH4]+ 211.10772 158.8
[M+K]+ 232.03706 145.3
[M+H-H2O]+ 176.07116 134.5
[M+HCOO]- 238.07210 163.3
[M+CH3COO]- 252.08775 183.2
[M+Na-2H]- 214.04857 144.7
[M]+ 193.07335 140.0
[M]- 193.07445 140.0
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