CID 129360

121083-05-4

Structural Information

Molecular Formula
C22H21F2NO4S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)CN2C3=C(CCCC3CC(=O)O)C4=C2C(=CC(=C4)F)F
InChI
InChI=1S/C22H21F2NO4S/c1-30(28,29)16-7-5-13(6-8-16)12-25-21-14(9-20(26)27)3-2-4-17(21)18-10-15(23)11-19(24)22(18)25/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,26,27)
InChIKey
GMJWAIMJHBTYPD-UHFFFAOYSA-N
Compound name
2-[6,8-difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

59
Patents

433.11594 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.12322 200.0
[M+Na]+ 456.10516 209.7
[M-H]- 432.10866 203.8
[M+NH4]+ 451.14976 212.3
[M+K]+ 472.07910 203.0
[M+H-H2O]+ 416.11320 191.4
[M+HCOO]- 478.11414 209.1
[M+CH3COO]- 492.12979 225.4
[M+Na-2H]- 454.09061 198.9
[M]+ 433.11539 203.0
[M]- 433.11649 203.0
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