CID 2802508

4-[(1-cyclopropylethyl)(phenyl)amino]-4-oxobutanoic acid

Structural Information

Molecular Formula
C15H19NO3
SMILES
CC(C1CC1)N(C2=CC=CC=C2)C(=O)CCC(=O)O
InChI
InChI=1S/C15H19NO3/c1-11(12-7-8-12)16(13-5-3-2-4-6-13)14(17)9-10-15(18)19/h2-6,11-12H,7-10H2,1H3,(H,18,19)
InChIKey
DBYMVBACMWMSRD-UHFFFAOYSA-N
Compound name
4-[N-(1-cyclopropylethyl)anilino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

261.1365 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.143776 157.3
[M+Na]+ 284.125718 162.7
[M-H]- 260.129224 164.1
[M+NH4]+ 279.170323 168.4
[M+K]+ 300.099658 160.4
[M+H-H2O]+ 244.133760 150.0
[M+HCOO]- 306.134701 178.7
[M+CH3COO]- 320.150351 202.4
[M+Na-2H]- 282.111166 158.8
[M]+ 261.13595142 160.3
[M]- 261.13704858 160.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe