CID 121567

At 16

Structural Information

Molecular Formula
C20H23Cl2N3O4
SMILES
C1=CC(=CC=C1C=NC(CO)C(C2=CC=C(C=C2)[N+](=O)[O-])O)N(CCCl)CCCl
InChI
InChI=1S/C20H23Cl2N3O4/c21-9-11-24(12-10-22)17-5-1-15(2-6-17)13-23-19(14-26)20(27)16-3-7-18(8-4-16)25(28)29/h1-8,13,19-20,26-27H,9-12,14H2
InChIKey
FHVCUDOQNNJRIT-UHFFFAOYSA-N
Compound name
2-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

439.10657 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.11385 202.5
[M+Na]+ 462.09579 204.4
[M-H]- 438.09929 206.8
[M+NH4]+ 457.14039 210.9
[M+K]+ 478.06973 195.5
[M+H-H2O]+ 422.10383 199.5
[M+HCOO]- 484.10477 215.8
[M+CH3COO]- 498.12042 225.6
[M+Na-2H]- 460.08124 203.1
[M]+ 439.10602 205.8
[M]- 439.10712 205.8
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

No patent data available for this compound.