CID 3060245

77905-50-1

Structural Information

Molecular Formula
C11H14Cl2N2O3
SMILES
C1=CC(=C(C=C1CN(CCCl)CCCl)[N+](=O)[O-])O
InChI
InChI=1S/C11H14Cl2N2O3/c12-3-5-14(6-4-13)8-9-1-2-11(16)10(7-9)15(17)18/h1-2,7,16H,3-6,8H2
InChIKey
VLLOLMOZUYRXHC-UHFFFAOYSA-N
Compound name
4-[bis(2-chloroethyl)aminomethyl]-2-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.03815 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.04543 163.4
[M+Na]+ 315.02737 169.7
[M-H]- 291.03087 165.7
[M+NH4]+ 310.07197 179.0
[M+K]+ 331.00131 161.6
[M+H-H2O]+ 275.03541 163.4
[M+HCOO]- 337.03635 178.9
[M+CH3COO]- 351.05200 196.8
[M+Na-2H]- 313.01282 167.4
[M]+ 292.03760 166.8
[M]- 292.03870 166.8
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.