CID 510656

Chembl230322

Structural Information

Molecular Formula
C17H14F2N2O3S
SMILES
CC1=CC(=CC(=C1)S(=O)(=O)C2=C(NC3=CC(=C(C=C32)F)F)C(=O)N)C
InChI
InChI=1S/C17H14F2N2O3S/c1-8-3-9(2)5-10(4-8)25(23,24)16-11-6-12(18)13(19)7-14(11)21-15(16)17(20)22/h3-7,21H,1-2H3,(H2,20,22)
InChIKey
BQJXNGJUHADQLZ-UHFFFAOYSA-N
Compound name
3-(3,5-dimethylphenyl)sulfonyl-5,6-difluoro-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

364.0693 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.07658 180.4
[M+Na]+ 387.05852 192.6
[M-H]- 363.06202 184.3
[M+NH4]+ 382.10312 194.5
[M+K]+ 403.03246 185.6
[M+H-H2O]+ 347.06656 172.5
[M+HCOO]- 409.06750 194.5
[M+CH3COO]- 423.08315 214.5
[M+Na-2H]- 385.04397 179.8
[M]+ 364.06875 182.5
[M]- 364.06985 182.5
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