CID 45868

63978-91-6

Structural Information

Molecular Formula
C14H13Cl2NO2
SMILES
C1=CC=C2C(=C1)C(=O)C=C(C2=O)N(CCCl)CCCl
InChI
InChI=1S/C14H13Cl2NO2/c15-5-7-17(8-6-16)12-9-13(18)10-3-1-2-4-11(10)14(12)19/h1-4,9H,5-8H2
InChIKey
PHLZLDBVNZSBRA-UHFFFAOYSA-N
Compound name
2-[bis(2-chloroethyl)amino]naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.03235 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.03963 162.8
[M+Na]+ 320.02157 172.2
[M-H]- 296.02507 167.8
[M+NH4]+ 315.06617 181.1
[M+K]+ 335.99551 166.5
[M+H-H2O]+ 280.02961 157.6
[M+HCOO]- 342.03055 176.8
[M+CH3COO]- 356.04620 206.3
[M+Na-2H]- 318.00702 166.8
[M]+ 297.03180 168.3
[M]- 297.03290 168.3
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.