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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	329.086676	174.8
[M+Na]+	351.068618	189.7
[M-H]-	327.072124	178.7
[M+NH4]+	346.113223	188.9
[M+K]+	367.042558	181.9
[M+H-H2O]+	311.076660	165.3
[M+HCOO]-	373.077601	188.0
[M+CH3COO]-	387.093251	186.3
[M+Na-2H]-	349.054066	176.8
[M]+	328.07885142	179.6
[M]-	328.07994858	179.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.