CID 5823

Nitroguanil

Structural Information

Molecular Formula
C8H9N5O3
SMILES
C1=CC(=CC=C1NC(=O)N=C(N)N)[N+](=O)[O-]
InChI
InChI=1S/C8H9N5O3/c9-7(10)12-8(14)11-5-1-3-6(4-2-5)13(15)16/h1-4H,(H5,9,10,11,12,14)
InChIKey
WEHHYSRGQSXGGN-UHFFFAOYSA-N
Compound name
1-(diaminomethylidene)-3-(4-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

223.07054 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.07782 141.4
[M+Na]+ 246.05976 145.8
[M-H]- 222.06326 145.5
[M+NH4]+ 241.10436 157.2
[M+K]+ 262.03370 141.0
[M+H-H2O]+ 206.06780 138.2
[M+HCOO]- 268.06874 170.1
[M+CH3COO]- 282.08439 191.4
[M+Na-2H]- 244.04521 147.9
[M]+ 223.06999 135.3
[M]- 223.07109 135.3
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