CID 135542154

3-sulfanylspiro[2,3,5,8-tetrahydro-[1,2,4]triazolo[4,3-b][1,2,4]triazine-6,9'-fluorene]-7-one

Structural Information

Molecular Formula
C16H13N5OS
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3C24C(=O)NC5=NNC(N5N4)S
InChI
InChI=1S/C16H13N5OS/c22-13-16(20-21-14(17-13)18-19-15(21)23)11-7-3-1-5-9(11)10-6-2-4-8-12(10)16/h1-8,15,19-20,23H,(H,17,18,22)
InChIKey
CMDDDUWGLDGRFP-UHFFFAOYSA-N
Compound name
3-sulfanylspiro[2,3,5,8-tetrahydro-[1,2,4]triazolo[4,3-b][1,2,4]triazine-6,9'-fluorene]-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.08408 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.09136 172.7
[M+Na]+ 346.07330 184.7
[M-H]- 322.07680 172.1
[M+NH4]+ 341.11790 188.3
[M+K]+ 362.04724 176.2
[M+H-H2O]+ 306.08134 165.5
[M+HCOO]- 368.08228 178.3
[M+CH3COO]- 382.09793 181.7
[M+Na-2H]- 344.05875 174.4
[M]+ 323.08353 170.6
[M]- 323.08463 170.6
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.