CID 1550791

100582-05-6

Structural Information

Molecular Formula
C14H17NO3
SMILES
CCCCC1=CC=C(C=C1)NC(=O)/C=C\C(=O)O
InChI
InChI=1S/C14H17NO3/c1-2-3-4-11-5-7-12(8-6-11)15-13(16)9-10-14(17)18/h5-10H,2-4H2,1H3,(H,15,16)(H,17,18)/b10-9-
InChIKey
RHNAPQKAHBDNLV-KTKRTIGZSA-N
Compound name
(Z)-4-(4-butylanilino)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

247.12085 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.12813 157.8
[M+Na]+ 270.11007 163.1
[M-H]- 246.11357 159.6
[M+NH4]+ 265.15467 174.0
[M+K]+ 286.08401 159.8
[M+H-H2O]+ 230.11811 151.2
[M+HCOO]- 292.11905 179.5
[M+CH3COO]- 306.13470 193.8
[M+Na-2H]- 268.09552 160.0
[M]+ 247.12030 158.0
[M]- 247.12140 158.0
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