CID 89929

Brn 2780448

Structural Information

Molecular Formula
C17H16Cl2N2O4
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC2=CC=C(C=C2)N(CCCl)CCCl
InChI
InChI=1S/C17H16Cl2N2O4/c18-8-10-20(11-9-19)14-4-6-16(7-5-14)25-17(22)13-2-1-3-15(12-13)21(23)24/h1-7,12H,8-11H2
InChIKey
OTCCTHBQSGSBNA-UHFFFAOYSA-N
Compound name
[4-[bis(2-chloroethyl)amino]phenyl] 3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.0487 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.055976 187.2
[M+Na]+ 405.037918 192.1
[M-H]- 381.041424 193.5
[M+NH4]+ 400.082523 199.1
[M+K]+ 421.011858 183.8
[M+H-H2O]+ 365.045960 184.5
[M+HCOO]- 427.046901 202.8
[M+CH3COO]- 441.062551 214.0
[M+Na-2H]- 403.023366 190.0
[M]+ 382.04815142 192.4
[M]- 382.04924858 192.4
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

No patent data available for this compound.