CID 99546

64048-63-1

Structural Information

Molecular Formula
C11H13Cl2NO3
SMILES
COC1=CC(=O)C(=CC1=O)N(CCCl)CCCl
InChI
InChI=1S/C11H13Cl2NO3/c1-17-11-7-9(15)8(6-10(11)16)14(4-2-12)5-3-13/h6-7H,2-5H2,1H3
InChIKey
ABDORDNSDLKMOD-UHFFFAOYSA-N
Compound name
2-[bis(2-chloroethyl)amino]-5-methoxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.02725 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.03453 156.1
[M+Na]+ 300.01647 165.3
[M-H]- 276.01997 160.6
[M+NH4]+ 295.06107 174.4
[M+K]+ 315.99041 161.4
[M+H-H2O]+ 260.02451 151.6
[M+HCOO]- 322.02545 171.6
[M+CH3COO]- 336.04110 202.1
[M+Na-2H]- 298.00192 158.7
[M]+ 277.02670 163.0
[M]- 277.02780 163.0
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.