CID 3052340

68665-07-6

Structural Information

Molecular Formula
C20H24Cl2N2O3
SMILES
COC(=O)C(CC1=CC=C(C=C1)N(CCCl)CCCl)NC(=C2C=CC=C2)O
InChI
InChI=1S/C20H24Cl2N2O3/c1-27-20(26)18(23-19(25)16-4-2-3-5-16)14-15-6-8-17(9-7-15)24(12-10-21)13-11-22/h2-9,18,23,25H,10-14H2,1H3
InChIKey
CDKZLLSYDSZAMI-UHFFFAOYSA-N
Compound name
methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.1164 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.12368 197.0
[M+Na]+ 433.10562 206.0
[M+NH4]+ 428.15022 202.8
[M+K]+ 449.07956 201.1
[M-H]- 409.10912 199.3
[M+Na-2H]- 431.09107 201.3
[M]+ 410.11585 199.1
[M]- 410.11695 199.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.