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

326
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

patents stripe