CID 5084504

(acetyl-2,3-dimethylanilino)acetic acid

Structural Information

Molecular Formula
C12H15NO3
SMILES
CC1=C(C(=CC=C1)N(CC(=O)O)C(=O)C)C
InChI
InChI=1S/C12H15NO3/c1-8-5-4-6-11(9(8)2)13(10(3)14)7-12(15)16/h4-6H,7H2,1-3H3,(H,15,16)
InChIKey
CAHOIRAADCLTEU-UHFFFAOYSA-N
Compound name
2-(N-acetyl-2,3-dimethylanilino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

221.1052 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 148.3
[M+Na]+ 244.09442 155.2
[M-H]- 220.09792 152.3
[M+NH4]+ 239.13902 166.5
[M+K]+ 260.06836 154.5
[M+H-H2O]+ 204.10246 142.1
[M+HCOO]- 266.10340 171.0
[M+CH3COO]- 280.11905 194.0
[M+Na-2H]- 242.07987 150.2
[M]+ 221.10465 150.3
[M]- 221.10575 150.3
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.