CID 90456

24304-50-5

Structural Information

Molecular Formula
C16H20N2O4
SMILES
CC1=CC(=C(C=C1NC(=O)CC(=O)C)C)NC(=O)CC(=O)C
InChI
InChI=1S/C16H20N2O4/c1-9-5-14(18-16(22)8-12(4)20)10(2)6-13(9)17-15(21)7-11(3)19/h5-6H,7-8H2,1-4H3,(H,17,21)(H,18,22)
InChIKey
NPISXGVUUHHCHZ-UHFFFAOYSA-N
Compound name
N-[2,5-dimethyl-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

304.1423 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.14958 170.9
[M+Na]+ 327.13152 176.3
[M-H]- 303.13502 174.6
[M+NH4]+ 322.17612 185.4
[M+K]+ 343.10546 174.8
[M+H-H2O]+ 287.13956 163.8
[M+HCOO]- 349.14050 192.8
[M+CH3COO]- 363.15615 213.3
[M+Na-2H]- 325.11697 169.2
[M]+ 304.14175 173.2
[M]- 304.14285 173.2
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