CID 276794

Nsc125229

Structural Information

Molecular Formula
C12H8N4O2
SMILES
C1=CC=C2C(=C1)C(=CC(=O)C2=O)N=C(N)NC#N
InChI
InChI=1S/C12H8N4O2/c13-6-15-12(14)16-9-5-10(17)11(18)8-4-2-1-3-7(8)9/h1-5H,(H3,14,15,16)
InChIKey
SQIDKSFIDAVSSL-UHFFFAOYSA-N
Compound name
1-cyano-2-(3,4-dioxonaphthalen-1-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.06473 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07201 157.7
[M+Na]+ 263.05395 167.4
[M-H]- 239.05745 162.2
[M+NH4]+ 258.09855 173.8
[M+K]+ 279.02789 163.0
[M+H-H2O]+ 223.06199 144.3
[M+HCOO]- 285.06293 179.3
[M+CH3COO]- 299.07858 211.4
[M+Na-2H]- 261.03940 162.4
[M]+ 240.06418 150.6
[M]- 240.06528 150.6
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.