CID 118160666

Bnc375

Structural Information

Molecular Formula
C19H23ClN2O3S
SMILES
CC1([C@@H]([C@H]1C2=CC=C(C=C2)S(=O)(=O)N)CNC3=C(C=CC(=C3)Cl)OC)C
InChI
InChI=1S/C19H23ClN2O3S/c1-19(2)15(11-22-16-10-13(20)6-9-17(16)25-3)18(19)12-4-7-14(8-5-12)26(21,23)24/h4-10,15,18,22H,11H2,1-3H3,(H2,21,23,24)/t15-,18-/m1/s1
InChIKey
LWWDCTBUJUEFDE-CRAIPNDOSA-N
Compound name
4-[(1R,3R)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

394.1118 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.11908 179.8
[M+Na]+ 417.10102 189.7
[M-H]- 393.10452 189.8
[M+NH4]+ 412.14562 189.5
[M+K]+ 433.07496 183.5
[M+H-H2O]+ 377.10906 174.2
[M+HCOO]- 439.11000 193.9
[M+CH3COO]- 453.12565 224.2
[M+Na-2H]- 415.08647 182.6
[M]+ 394.11125 188.4
[M]- 394.11235 188.4
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