CID 35383

Butyric acid, 4-(p-chloro-n-2,6-xylylbenzamido)-

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

25
Patents

345.11316 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.120436 180.0
[M+Na]+ 368.102378 186.7
[M-H]- 344.105884 186.6
[M+NH4]+ 363.146983 193.8
[M+K]+ 384.076318 182.1
[M+H-H2O]+ 328.110420 172.7
[M+HCOO]- 390.111361 197.3
[M+CH3COO]- 404.127011 215.5
[M+Na-2H]- 366.087826 179.7
[M]+ 345.11261142 184.7
[M]- 345.11370858 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