CID 79438

5415-72-5

Structural Information

Molecular Formula
C8H10N4O2
SMILES
C1=CC=C(C=C1)CN=C(N)N[N+](=O)[O-]
InChI
InChI=1S/C8H10N4O2/c9-8(11-12(13)14)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)
InChIKey
WCCBIXJPHUFQOF-UHFFFAOYSA-N
Compound name
2-benzyl-1-nitroguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

194.08037 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.087646 136.6
[M+Na]+ 217.069588 141.1
[M-H]- 193.073094 140.9
[M+NH4]+ 212.114193 154.2
[M+K]+ 233.043528 136.0
[M+H-H2O]+ 177.077630 133.9
[M+HCOO]- 239.078571 165.7
[M+CH3COO]- 253.094221 184.5
[M+Na-2H]- 215.055036 145.4
[M]+ 194.07982142 132.1
[M]- 194.08091858 132.1
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