CID 391636

Nsc691122

Structural Information

Molecular Formula
C20H18N4O3S
SMILES
C1CC2C=CC1N3N2C(=O)N(C3=O)N=S(=O)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C20H18N4O3S/c25-19-22(20(26)24-16-12-11-15(13-14-16)23(19)24)21-28(27,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,15-16H,13-14H2
InChIKey
PSOYZJARKQYMSM-UHFFFAOYSA-N
Compound name
4-[[oxo(diphenyl)-lambda6-sulfanylidene]amino]-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.10995 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.11723 185.3
[M+Na]+ 417.09917 193.0
[M-H]- 393.10267 189.1
[M+NH4]+ 412.14377 199.4
[M+K]+ 433.07311 188.2
[M+H-H2O]+ 377.10721 176.5
[M+HCOO]- 439.10815 194.6
[M+CH3COO]- 453.12380 194.1
[M+Na-2H]- 415.08462 195.2
[M]+ 394.10940 192.3
[M]- 394.11050 192.3
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.