CID 96371

5526-59-0

Structural Information

Molecular Formula
C7H8N4O
SMILES
C1=CN=CC=C1C=NNC(=O)N
InChI
InChI=1S/C7H8N4O/c8-7(12)11-10-5-6-1-3-9-4-2-6/h1-5H,(H3,8,11,12)
InChIKey
XONPOIORMOPYOE-UHFFFAOYSA-N
Compound name
(pyridin-4-ylmethylideneamino)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

164.06981 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.077086 131.9
[M+Na]+ 187.059028 138.4
[M-H]- 163.062534 135.2
[M+NH4]+ 182.103633 150.5
[M+K]+ 203.032968 137.1
[M+H-H2O]+ 147.067070 124.2
[M+HCOO]- 209.068011 159.5
[M+CH3COO]- 223.083661 184.4
[M+Na-2H]- 185.044476 140.5
[M]+ 164.06926142 129.4
[M]- 164.07035858 129.4
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