CID 35383

30544-72-0

Structural Information

Molecular Formula
C19H20ClNO3
SMILES
CC1=C(C(=CC=C1)C)N(CCCC(=O)O)C(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C19H20ClNO3/c1-13-5-3-6-14(2)18(13)21(12-4-7-17(22)23)19(24)15-8-10-16(20)11-9-15/h3,5-6,8-11H,4,7,12H2,1-2H3,(H,22,23)
InChIKey
QRPNRXDOWMDNDM-UHFFFAOYSA-N
Compound name
4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

345.11316 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.12044 180.0
[M+Na]+ 368.10238 186.7
[M-H]- 344.10588 186.6
[M+NH4]+ 363.14698 193.8
[M+K]+ 384.07632 182.1
[M+H-H2O]+ 328.11042 172.7
[M+HCOO]- 390.11136 197.3
[M+CH3COO]- 404.12701 215.5
[M+Na-2H]- 366.08783 179.7
[M]+ 345.11261 184.7
[M]- 345.11371 184.7
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