CID 118929

36226-32-1

Structural Information

Molecular Formula
C7H9N3O
SMILES
C1=CC(=CN=C1)CNC(=O)N
InChI
InChI=1S/C7H9N3O/c8-7(11)10-5-6-2-1-3-9-4-6/h1-4H,5H2,(H3,8,10,11)
InChIKey
PWHUPFOHNXWYSH-UHFFFAOYSA-N
Compound name
pyridin-3-ylmethylurea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

689
Patents

151.07455 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.081826 129.9
[M+Na]+ 174.063768 136.5
[M-H]- 150.067274 131.8
[M+NH4]+ 169.108373 148.7
[M+K]+ 190.037708 134.9
[M+H-H2O]+ 134.071810 122.9
[M+HCOO]- 196.072751 154.8
[M+CH3COO]- 210.088401 178.3
[M+Na-2H]- 172.049216 137.6
[M]+ 151.07400142 127.1
[M]- 151.07509858 127.1
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