CID 9570444

Nsc 80256

Structural Information

Molecular Formula
C13H17Cl2N7
SMILES
C1=CC(=CC=C1/C=N/NC2=NN=CN2N)N(CCCl)CCCl
InChI
InChI=1S/C13H17Cl2N7/c14-5-7-21(8-6-15)12-3-1-11(2-4-12)9-17-19-13-20-18-10-22(13)16/h1-4,9-10H,5-8,16H2,(H,19,20)/b17-9+
InChIKey
GXPNPUSLKOYRBG-RQZCQDPDSA-N
Compound name
3-N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.09225 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.09953 174.9
[M+Na]+ 364.08147 185.7
[M+NH4]+ 359.12607 181.1
[M+K]+ 380.05541 180.2
[M-H]- 340.08497 178.6
[M+Na-2H]- 362.06692 182.1
[M]+ 341.09170 177.6
[M]- 341.09280 177.6
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.