CID 99336

Phenol, 2-((bis(2-chloroethyl)amino)methyl)-4-nitro-

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.03815 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.04543 160.2
[M+Na]+ 315.02737 173.2
[M+NH4]+ 310.07197 167.9
[M+K]+ 331.00131 168.6
[M-H]- 291.03087 163.3
[M+Na-2H]- 313.01282 165.6
[M]+ 292.03760 163.3
[M]- 292.03870 163.3
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.