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]+ 383.05598 183.3
[M+Na]+ 405.03792 197.7
[M+NH4]+ 400.08252 190.6
[M+K]+ 421.01186 192.1
[M-H]- 381.04142 188.6
[M+Na-2H]- 403.02337 190.9
[M]+ 382.04815 187.3
[M]- 382.04925 187.3
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.