CID 122662112

Abeprazan

Structural Information

Molecular Formula
C19H17F3N2O3S
SMILES
CNCC1=CN(C(=C1OC)C2=C(C=C(C=C2)F)F)S(=O)(=O)C3=CC=CC(=C3)F
InChI
InChI=1S/C19H17F3N2O3S/c1-23-10-12-11-24(28(25,26)15-5-3-4-13(20)8-15)18(19(12)27-2)16-7-6-14(21)9-17(16)22/h3-9,11,23H,10H2,1-2H3
InChIKey
OUNXGNDVWVPCOL-UHFFFAOYSA-N
Compound name
1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

170
Patents

410.0912 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.098476 191.7
[M+Na]+ 433.080418 202.6
[M-H]- 409.083924 197.7
[M+NH4]+ 428.125023 203.5
[M+K]+ 449.054358 195.9
[M+H-H2O]+ 393.088460 180.8
[M+HCOO]- 455.089401 207.3
[M+CH3COO]- 469.105051 224.1
[M+Na-2H]- 431.065866 190.0
[M]+ 410.09065142 194.5
[M]- 410.09174858 194.5
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