CID 74946

Phenylenediamine mustard

Structural Information

Molecular Formula
C10H14Cl2N2
SMILES
C1=CC(=CC=C1N)N(CCCl)CCCl
InChI
InChI=1S/C10H14Cl2N2/c11-5-7-14(8-6-12)10-3-1-9(13)2-4-10/h1-4H,5-8,13H2
InChIKey
HWAVIYAFGOQVNJ-UHFFFAOYSA-N
Compound name
4-N,4-N-bis(2-chloroethyl)benzene-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

453
Patents

232.0534 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.06068 150.9
[M+Na]+ 255.04262 158.4
[M-H]- 231.04612 154.3
[M+NH4]+ 250.08722 170.0
[M+K]+ 271.01656 153.5
[M+H-H2O]+ 215.05066 145.9
[M+HCOO]- 277.05160 167.2
[M+CH3COO]- 291.06725 196.3
[M+Na-2H]- 253.02807 155.0
[M]+ 232.05285 153.3
[M]- 232.05395 153.3
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.