CID 135409128

Nsc658723

Structural Information

Molecular Formula
C17H13N3O3S
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3C24C(=O)NC(=NN4)SCC(=O)O
InChI
InChI=1S/C17H13N3O3S/c21-14(22)9-24-16-18-15(23)17(20-19-16)12-7-3-1-5-10(12)11-6-2-4-8-13(11)17/h1-8,20H,9H2,(H,21,22)(H,18,19,23)
InChIKey
KHEZTLWXTCNROH-UHFFFAOYSA-N
Compound name
2-(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

339.06775 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.07503 175.4
[M+Na]+ 362.05697 184.9
[M-H]- 338.06047 175.4
[M+NH4]+ 357.10157 189.6
[M+K]+ 378.03091 177.4
[M+H-H2O]+ 322.06501 168.5
[M+HCOO]- 384.06595 183.1
[M+CH3COO]- 398.08160 184.2
[M+Na-2H]- 360.04242 178.9
[M]+ 339.06720 174.7
[M]- 339.06830 174.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.