CID 986618

Dimethyl 2-((2-bromobenzoyl)amino)terephthalate

Structural Information

Molecular Formula
C17H14BrNO5
SMILES
COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=O)C2=CC=CC=C2Br
InChI
InChI=1S/C17H14BrNO5/c1-23-16(21)10-7-8-12(17(22)24-2)14(9-10)19-15(20)11-5-3-4-6-13(11)18/h3-9H,1-2H3,(H,19,20)
InChIKey
WMTPVLUWFKPVOZ-UHFFFAOYSA-N
Compound name
dimethyl 2-[(2-bromobenzoyl)amino]benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.00555 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.01283 178.4
[M+Na]+ 413.99477 187.4
[M-H]- 389.99827 187.4
[M+NH4]+ 409.03937 192.9
[M+K]+ 429.96871 177.3
[M+H-H2O]+ 374.00281 175.7
[M+HCOO]- 436.00375 198.5
[M+CH3COO]- 450.01940 216.3
[M+Na-2H]- 411.98022 180.6
[M]+ 391.00500 200.0
[M]- 391.00610 200.0
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

No patent data available for this compound.