CID 135440545

7186-81-4

Structural Information

Molecular Formula
C9H9N3O
SMILES
C1C(=NC2=CC=CC=C2)NNC1=O
InChI
InChI=1S/C9H9N3O/c13-9-6-8(11-12-9)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)(H,12,13)
InChIKey
GPUWDUXYXXIUCI-UHFFFAOYSA-N
Compound name
5-phenyliminopyrazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

394
Patents

175.07455 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.081826 136.1
[M+Na]+ 198.063768 143.0
[M-H]- 174.067274 138.6
[M+NH4]+ 193.108373 153.9
[M+K]+ 214.037708 139.0
[M+H-H2O]+ 158.071810 128.1
[M+HCOO]- 220.072751 157.6
[M+CH3COO]- 234.088401 176.0
[M+Na-2H]- 196.049216 141.5
[M]+ 175.07400142 130.1
[M]- 175.07509858 130.1
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