CID 390747

Nsc688506

Structural Information

Molecular Formula
C16H13FN4OS
SMILES
CC1=C(SC2=C1C(=O)N3C(=N2)CN(C=N3)C4=CC=C(C=C4)F)C
InChI
InChI=1S/C16H13FN4OS/c1-9-10(2)23-15-14(9)16(22)21-13(19-15)7-20(8-18-21)12-5-3-11(17)4-6-12/h3-6,8H,7H2,1-2H3
InChIKey
QHTYDFHNQHEVLO-UHFFFAOYSA-N
Compound name
11-(4-fluorophenyl)-4,5-dimethyl-6-thia-1,8,11,13-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0794 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.08668 174.8
[M+Na]+ 351.06862 189.7
[M-H]- 327.07212 178.7
[M+NH4]+ 346.11322 188.9
[M+K]+ 367.04256 181.9
[M+H-H2O]+ 311.07666 165.3
[M+HCOO]- 373.07760 188.0
[M+CH3COO]- 387.09325 186.3
[M+Na-2H]- 349.05407 176.8
[M]+ 328.07885 179.6
[M]- 328.07995 179.6
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.