CID 390743

Nsc688502

Structural Information

Molecular Formula
C18H15FN4OS
SMILES
C1CCC2=C(C1)C3=C(S2)N=C4CN(C=NN4C3=O)C5=CC=C(C=C5)F
InChI
InChI=1S/C18H15FN4OS/c19-11-5-7-12(8-6-11)22-9-15-21-17-16(18(24)23(15)20-10-22)13-3-1-2-4-14(13)25-17/h5-8,10H,1-4,9H2
InChIKey
ZTKFOELLUUOWGA-UHFFFAOYSA-N
Compound name
5-(4-fluorophenyl)-17-thia-2,5,7,8-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.09506 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.10234 179.7
[M+Na]+ 377.08428 191.9
[M-H]- 353.08778 183.0
[M+NH4]+ 372.12888 192.8
[M+K]+ 393.05822 183.8
[M+H-H2O]+ 337.09232 169.2
[M+HCOO]- 399.09326 189.2
[M+CH3COO]- 413.10891 189.4
[M+Na-2H]- 375.06973 182.4
[M]+ 354.09451 180.7
[M]- 354.09561 180.7
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.