CID 91972099

4,5-diazafluorene-9-one o-(p-toluenesulfonyl)oxime

Structural Information

Molecular Formula
C18H13N3O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)ON=C2C3=C(C4=C2C=CC=N4)N=CC=C3
InChI
InChI=1S/C18H13N3O3S/c1-12-6-8-13(9-7-12)25(22,23)24-21-16-14-4-2-10-19-17(14)18-15(16)5-3-11-20-18/h2-11H,1H3
InChIKey
UWCROCJSYGJGEJ-UHFFFAOYSA-N
Compound name
(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylideneamino) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.06775 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.075026 180.7
[M+Na]+ 374.056968 191.8
[M-H]- 350.060474 188.9
[M+NH4]+ 369.101573 195.8
[M+K]+ 390.030908 186.4
[M+H-H2O]+ 334.065010 172.4
[M+HCOO]- 396.065951 198.6
[M+CH3COO]- 410.081601 192.4
[M+Na-2H]- 372.042416 187.5
[M]+ 351.06720142 186.8
[M]- 351.06829858 186.8
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.