CID 54686321

Schembl2206762

Structural Information

Molecular Formula
C16H15FN4O3S
SMILES
C1CSC2N1CN3C2=NC(=C(C3=O)O)C(=O)NCC4=CC=C(C=C4)F
InChI
InChI=1S/C16H15FN4O3S/c17-10-3-1-9(2-4-10)7-18-14(23)11-12(22)15(24)21-8-20-5-6-25-16(20)13(21)19-11/h1-4,16,22H,5-8H2,(H,18,23)
InChIKey
UBZXLKBMXCOPPB-UHFFFAOYSA-N
Compound name
N-[(4-fluorophenyl)methyl]-10-hydroxy-9-oxo-3-thia-6,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-11-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

362.0849 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.09218 179.1
[M+Na]+ 385.07412 188.9
[M-H]- 361.07762 182.4
[M+NH4]+ 380.11872 193.4
[M+K]+ 401.04806 183.3
[M+H-H2O]+ 345.08216 171.6
[M+HCOO]- 407.08310 190.9
[M+CH3COO]- 421.09875 188.9
[M+Na-2H]- 383.05957 177.8
[M]+ 362.08435 180.7
[M]- 362.08545 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

patents stripe