CID 35379

Brn 2777134

Structural Information

Molecular Formula
C19H20ClNO4
SMILES
CCOC1=CC=C(C=C1)N(CCCC(=O)O)C(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C19H20ClNO4/c1-2-25-17-11-9-16(10-12-17)21(13-3-4-18(22)23)19(24)14-5-7-15(20)8-6-14/h5-12H,2-4,13H2,1H3,(H,22,23)
InChIKey
AEEHDSUHDMQXJG-UHFFFAOYSA-N
Compound name
4-(N-(4-chlorobenzoyl)-4-ethoxyanilino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

361.1081 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.115376 183.1
[M+Na]+ 384.097318 188.7
[M-H]- 360.100824 189.4
[M+NH4]+ 379.141923 195.9
[M+K]+ 400.071258 184.7
[M+H-H2O]+ 344.105360 175.3
[M+HCOO]- 406.106301 200.6
[M+CH3COO]- 420.121951 216.4
[M+Na-2H]- 382.082766 183.6
[M]+ 361.10755142 188.8
[M]- 361.10864858 188.8
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