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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.07164 187.7
[M+Na]+ 419.05358 193.3
[M-H]- 395.05708 193.4
[M+NH4]+ 414.09818 199.3
[M+K]+ 435.02752 188.5
[M+H-H2O]+ 379.06162 180.7
[M+HCOO]- 441.06256 201.7
[M+CH3COO]- 455.07821 221.9
[M+Na-2H]- 417.03903 188.6
[M]+ 396.06381 193.8
[M]- 396.06491 193.8
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.