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]+ 352.07503 180.7
[M+Na]+ 374.05697 191.8
[M-H]- 350.06047 188.9
[M+NH4]+ 369.10157 195.8
[M+K]+ 390.03091 186.4
[M+H-H2O]+ 334.06501 172.4
[M+HCOO]- 396.06595 198.6
[M+CH3COO]- 410.08160 192.4
[M+Na-2H]- 372.04242 187.5
[M]+ 351.06720 186.8
[M]- 351.06830 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.