CID 90030

P-benzoquinone, 2,5-bis(di-2'-chloroethylamino)-

Structural Information

Molecular Formula
C10H12Cl2N2O2
SMILES
C1=C(C(=O)C=C(C1=O)NCCCl)NCCCl
InChI
InChI=1S/C10H12Cl2N2O2/c11-1-3-13-7-5-10(16)8(6-9(7)15)14-4-2-12/h5-6,13-14H,1-4H2
InChIKey
ILTIYUJVMJJAQT-UHFFFAOYSA-N
Compound name
2,5-bis(2-chloroethylamino)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.0276 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.03488 155.0
[M+Na]+ 285.01682 163.6
[M-H]- 261.02032 158.0
[M+NH4]+ 280.06142 172.8
[M+K]+ 300.99076 157.9
[M+H-H2O]+ 245.02486 150.6
[M+HCOO]- 307.02580 170.9
[M+CH3COO]- 321.04145 198.7
[M+Na-2H]- 283.00227 158.7
[M]+ 262.02705 158.0
[M]- 262.02815 158.0
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.