CID 198883

3483-22-5

Structural Information

Molecular Formula
C15H14N3O
SMILES
CC1=CC=C(C(=N)C1)[N+]2=NOC=C2C3=CC=CC=C3
InChI
InChI=1S/C15H14N3O/c1-11-7-8-14(13(16)9-11)18-15(10-19-17-18)12-5-3-2-4-6-12/h2-8,10,16H,9H2,1H3/q+1
InChIKey
NDQMKVJKFVHGGL-UHFFFAOYSA-N
Compound name
5-methyl-2-(4-phenyloxadiazol-3-ium-3-yl)cyclohexa-2,4-dien-1-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.1137 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.12098 158.6
[M+Na]+ 275.10292 167.0
[M-H]- 251.10642 167.2
[M+NH4]+ 270.14752 172.7
[M+K]+ 291.07686 157.5
[M+H-H2O]+ 235.11096 151.9
[M+HCOO]- 297.11190 180.8
[M+CH3COO]- 311.12755 189.3
[M+Na-2H]- 273.08837 166.1
[M]+ 252.11315 156.4
[M]- 252.11425 156.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.