CID 199580

Pyrimidine, 5-(p-bis(2-chloroethyl)aminophenyl)azo-2,4,6-triamino-, hydrate

Structural Information

Molecular Formula
C14H18Cl2N8
SMILES
C1=CC(=CC=C1N=NC2=C(N=C(N=C2N)N)N)N(CCCl)CCCl
InChI
InChI=1S/C14H18Cl2N8/c15-5-7-24(8-6-16)10-3-1-9(2-4-10)22-23-11-12(17)20-14(19)21-13(11)18/h1-4H,5-8H2,(H6,17,18,19,20,21)
InChIKey
JHUUGDAWRSJWCY-UHFFFAOYSA-N
Compound name
5-[[4-[bis(2-chloroethyl)amino]phenyl]diazenyl]pyrimidine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.10315 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.11043 183.5
[M+Na]+ 391.09237 194.4
[M+NH4]+ 386.13697 189.7
[M+K]+ 407.06631 187.3
[M-H]- 367.09587 189.7
[M+Na-2H]- 389.07782 190.9
[M]+ 368.10260 187.0
[M]- 368.10370 187.0
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.