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 187.2
[M+Na]+ 405.03792 192.1
[M-H]- 381.04142 193.5
[M+NH4]+ 400.08252 199.1
[M+K]+ 421.01186 183.8
[M+H-H2O]+ 365.04596 184.5
[M+HCOO]- 427.04690 202.8
[M+CH3COO]- 441.06255 214.0
[M+Na-2H]- 403.02337 190.0
[M]+ 382.04815 192.4
[M]- 382.04925 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.