CID 135400741

Nsc 645787

Structural Information

Molecular Formula
C14H12FN3O2S
SMILES
C1=CC=C2C(=C1)C(=NCC3=CC=C(C=C3)F)NN=S2(=O)O
InChI
InChI=1S/C14H12FN3O2S/c15-11-7-5-10(6-8-11)9-16-14-12-3-1-2-4-13(12)21(19,20)18-17-14/h1-8H,9H2,(H,16,17)(H,18,19,20)
InChIKey
NLSILBUZGQYOAE-UHFFFAOYSA-N
Compound name
N-[(4-fluorophenyl)methyl]-2-hydroxy-2-oxo-2lambda6-thia-3,4-diazabicyclo[4.4.0]deca-1(10),2,6,8-tetraen-5-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.06342 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.07070 163.4
[M+Na]+ 328.05264 173.7
[M-H]- 304.05614 166.2
[M+NH4]+ 323.09724 178.3
[M+K]+ 344.02658 166.8
[M+H-H2O]+ 288.06068 154.4
[M+HCOO]- 350.06162 177.8
[M+CH3COO]- 364.07727 174.1
[M+Na-2H]- 326.03809 170.0
[M]+ 305.06287 162.7
[M]- 305.06397 162.7
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.