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 177.8
[M+Na]+ 364.08147 184.8
[M-H]- 340.08497 181.8
[M+NH4]+ 359.12607 190.0
[M+K]+ 380.05541 179.2
[M+H-H2O]+ 324.08951 167.0
[M+HCOO]- 386.09045 194.9
[M+CH3COO]- 400.10610 220.6
[M+Na-2H]- 362.06692 181.7
[M]+ 341.09170 181.1
[M]- 341.09280 181.1
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.