CID 20841785

Ns00054149

Structural Information

Molecular Formula
C7H5ClN4
SMILES
C1=CC(=CC(=C1)Cl)N=NNC#N
InChI
InChI=1S/C7H5ClN4/c8-6-2-1-3-7(4-6)11-12-10-5-9/h1-4H,(H,10,11)
InChIKey
OEBDUTYEKBCCPF-UHFFFAOYSA-N
Compound name
[(3-chlorophenyl)diazenyl]cyanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.02028 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.027556 138.7
[M+Na]+ 203.009498 149.0
[M-H]- 179.013004 144.2
[M+NH4]+ 198.054103 157.7
[M+K]+ 218.983438 145.8
[M+H-H2O]+ 163.017540 126.1
[M+HCOO]- 225.018481 161.2
[M+CH3COO]- 239.034131 201.3
[M+Na-2H]- 200.994946 147.1
[M]+ 180.01973142 135.5
[M]- 180.02082858 135.5
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.