CID 5077622

702662-50-8

Structural Information

Molecular Formula
C21H16ClFN2O3S
SMILES
C1C(=O)N(C2=C(S1)C=CC(=C2)C(=O)NCC3=CC=CO3)CC4=C(C=CC=C4Cl)F
InChI
InChI=1S/C21H16ClFN2O3S/c22-16-4-1-5-17(23)15(16)11-25-18-9-13(6-7-19(18)29-12-20(25)26)21(27)24-10-14-3-2-8-28-14/h1-9H,10-12H2,(H,24,27)
InChIKey
NAGKYJATVFXZKN-UHFFFAOYSA-N
Compound name
4-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

289
Patents

430.05542 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.06270 198.7
[M+Na]+ 453.04464 207.8
[M-H]- 429.04814 207.7
[M+NH4]+ 448.08924 209.9
[M+K]+ 469.01858 201.4
[M+H-H2O]+ 413.05268 190.1
[M+HCOO]- 475.05362 208.2
[M+CH3COO]- 489.06927 208.1
[M+Na-2H]- 451.03009 197.3
[M]+ 430.05487 202.9
[M]- 430.05597 202.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe