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 187.8
[M+Na]+ 391.09237 195.3
[M-H]- 367.09587 194.0
[M+NH4]+ 386.13697 198.6
[M+K]+ 407.06631 190.1
[M+H-H2O]+ 351.10041 177.9
[M+HCOO]- 413.10135 207.5
[M+CH3COO]- 427.11700 235.0
[M+Na-2H]- 389.07782 191.3
[M]+ 368.10260 190.1
[M]- 368.10370 190.1
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.