CID 8994

Ic 140

Structural Information

Molecular Formula

C₁₈H₁₈Cl₂N₂O₄

SMILES

C1=CC(=CC=C1C(=O)O)NC(=O)OC2=CC=C(C=C2)N(CCCl)CCCl

InChI

InChI=1S/C18H18Cl2N2O4/c19-9-11-22(12-10-20)15-5-7-16(8-6-15)26-18(25)21-14-3-1-13(2-4-14)17(23)24/h1-8H,9-12H2,(H,21,25)(H,23,24)

InChIKey

CNLVZUPSGAAHAO-UHFFFAOYSA-N

Compound name

4-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonylamino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 396.06436 Da
Monoisotopic Mass: 3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	397.071636	187.7
[M+Na]+	419.053578	193.3
[M-H]-	395.057084	193.4
[M+NH4]+	414.098183	199.3
[M+K]+	435.027518	188.5
[M+H-H2O]+	379.061620	180.7
[M+HCOO]-	441.062561	201.7
[M+CH3COO]-	455.078211	221.9
[M+Na-2H]-	417.039026	188.6
[M]+	396.06381142	193.8
[M]-	396.06490858	193.8

Literature stripe

literature stripe

Patent stripe

patents stripe