CID 78134

Hydroquinone mustard

Structural Information

Molecular Formula
C16H24Cl4N2O2
SMILES
C1=C(C(=CC(=C1O)CN(CCCl)CCCl)O)CN(CCCl)CCCl
InChI
InChI=1S/C16H24Cl4N2O2/c17-1-5-21(6-2-18)11-13-9-16(24)14(10-15(13)23)12-22(7-3-19)8-4-20/h9-10,23-24H,1-8,11-12H2
InChIKey
QWFHTWGSBNHWBX-UHFFFAOYSA-N
Compound name
2,5-bis[bis(2-chloroethyl)aminomethyl]benzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.0592 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.066476 192.3
[M+Na]+ 439.048418 197.8
[M-H]- 415.051924 192.0
[M+NH4]+ 434.093023 203.9
[M+K]+ 455.022358 191.7
[M+H-H2O]+ 399.056460 188.3
[M+HCOO]- 461.057401 194.7
[M+CH3COO]- 475.073051 227.9
[M+Na-2H]- 437.033866 189.4
[M]+ 416.05865142 198.4
[M]- 416.05974858 198.4
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.