CID 15667866

N-(3-nitrophenyl)guanidine

Structural Information

Molecular Formula
C7H8N4O2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])N=C(N)N
InChI
InChI=1S/C7H8N4O2/c8-7(9)10-5-2-1-3-6(4-5)11(12)13/h1-4H,(H4,8,9,10)
InChIKey
JJBYIQPAELFTOD-UHFFFAOYSA-N
Compound name
2-(3-nitrophenyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

143
Patents

180.06473 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.07201 132.1
[M+Na]+ 203.05395 138.0
[M-H]- 179.05745 136.5
[M+NH4]+ 198.09855 150.3
[M+K]+ 219.02789 132.8
[M+H-H2O]+ 163.06199 129.8
[M+HCOO]- 225.06293 160.9
[M+CH3COO]- 239.07858 182.5
[M+Na-2H]- 201.03940 139.8
[M]+ 180.06418 126.7
[M]- 180.06528 126.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe