CID 390157

Nsc687225

Structural Information

Molecular Formula
C17H16ClNO4
SMILES
CC(C)OC(=O)C1=C(C=C(C=C1)NCC2=CC(=O)C=CC2=O)Cl
InChI
InChI=1S/C17H16ClNO4/c1-10(2)23-17(22)14-5-3-12(8-15(14)18)19-9-11-7-13(20)4-6-16(11)21/h3-8,10,19H,9H2,1-2H3
InChIKey
CHRRHHZGQZFPKS-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-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

333.07678 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.08406 173.3
[M+Na]+ 356.06600 181.3
[M-H]- 332.06950 180.3
[M+NH4]+ 351.11060 187.8
[M+K]+ 372.03994 176.9
[M+H-H2O]+ 316.07404 166.5
[M+HCOO]- 378.07498 191.2
[M+CH3COO]- 392.09063 211.7
[M+Na-2H]- 354.05145 173.8
[M]+ 333.07623 177.6
[M]- 333.07733 177.6
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