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

3
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

literature stripe

Patent stripe

patents stripe