CID 233507

Q112 2-(bis(2-chloroethyl)aminomethyl)-3-hydroxy-1,4-naphthoquinone

Structural Information

Molecular Formula
C15H15Cl2NO3
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CN(CCCl)CCCl)O
InChI
InChI=1S/C15H15Cl2NO3/c16-5-7-18(8-6-17)9-12-13(19)10-3-1-2-4-11(10)14(20)15(12)21/h1-4,19H,5-9H2
InChIKey
BFVCSGYCKMCYOP-UHFFFAOYSA-N
Compound name
3-[bis(2-chloroethyl)aminomethyl]-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.0429 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.05018 169.5
[M+Na]+ 350.03212 178.8
[M-H]- 326.03562 173.4
[M+NH4]+ 345.07672 186.2
[M+K]+ 366.00606 172.9
[M+H-H2O]+ 310.04016 164.7
[M+HCOO]- 372.04110 181.9
[M+CH3COO]- 386.05675 210.1
[M+Na-2H]- 348.01757 172.0
[M]+ 327.04235 175.5
[M]- 327.04345 175.5
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.