CID 2060006

4-(2-isopropylanilino)-4-oxo-2-butenoic acid

Structural Information

Molecular Formula
C13H15NO3
SMILES
CC(C)C1=CC=CC=C1NC(=O)/C=C\C(=O)O
InChI
InChI=1S/C13H15NO3/c1-9(2)10-5-3-4-6-11(10)14-12(15)7-8-13(16)17/h3-9H,1-2H3,(H,14,15)(H,16,17)/b8-7-
InChIKey
JAIFLOKONOVSRR-FPLPWBNLSA-N
Compound name
(Z)-4-oxo-4-(2-propan-2-ylanilino)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

233.1052 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.11248 154.1
[M+Na]+ 256.09442 163.5
[M+NH4]+ 251.13902 159.9
[M+K]+ 272.06836 159.1
[M-H]- 232.09792 154.2
[M+Na-2H]- 254.07987 157.8
[M]+ 233.10465 155.0
[M]- 233.10575 155.0
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