CID 386491

Nsc678635

Structural Information

Molecular Formula
C17H17NO4
SMILES
CC(C)OC(=O)C1=CC=C(C=C1)NCC2=CC(=O)C=CC2=O
InChI
InChI=1S/C17H17NO4/c1-11(2)22-17(21)12-3-5-14(6-4-12)18-10-13-9-15(19)7-8-16(13)20/h3-9,11,18H,10H2,1-2H3
InChIKey
LHSMIYCGGUOJJK-UHFFFAOYSA-N
Compound name
propan-2-yl 4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

299.11575 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12303 167.6
[M+Na]+ 322.10497 173.7
[M-H]- 298.10847 174.3
[M+NH4]+ 317.14957 182.1
[M+K]+ 338.07891 171.1
[M+H-H2O]+ 282.11301 159.5
[M+HCOO]- 344.11395 189.9
[M+CH3COO]- 358.12960 206.8
[M+Na-2H]- 320.09042 169.0
[M]+ 299.11520 169.0
[M]- 299.11630 169.0
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