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

2
Patents

361.1081 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.11538 183.1
[M+Na]+ 384.09732 188.7
[M-H]- 360.10082 189.4
[M+NH4]+ 379.14192 195.9
[M+K]+ 400.07126 184.7
[M+H-H2O]+ 344.10536 175.3
[M+HCOO]- 406.10630 200.6
[M+CH3COO]- 420.12195 216.4
[M+Na-2H]- 382.08277 183.6
[M]+ 361.10755 188.8
[M]- 361.10865 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