CID 17263357

2-{4-[(propylcarbamoyl)amino]phenyl}acetic acid

Structural Information

Molecular Formula
C12H16N2O3
SMILES
CCCNC(=O)NC1=CC=C(C=C1)CC(=O)O
InChI
InChI=1S/C12H16N2O3/c1-2-7-13-12(17)14-10-5-3-9(4-6-10)8-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKey
OEHONRFHRZZZLP-UHFFFAOYSA-N
Compound name
2-[4-(propylcarbamoylamino)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

236.11609 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.12337 153.8
[M+Na]+ 259.10531 158.7
[M-H]- 235.10881 155.8
[M+NH4]+ 254.14991 170.1
[M+K]+ 275.07925 156.5
[M+H-H2O]+ 219.11335 146.9
[M+HCOO]- 281.11429 177.0
[M+CH3COO]- 295.12994 193.8
[M+Na-2H]- 257.09076 157.3
[M]+ 236.11554 153.2
[M]- 236.11664 153.2
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

patents stripe