CID 11358855

Gsi-136

Structural Information

Molecular Formula
C11H18ClNO3S2
SMILES
CCC(CC)[C@@H](CO)NS(=O)(=O)C1=CC=C(S1)Cl
InChI
InChI=1S/C11H18ClNO3S2/c1-3-8(4-2)9(7-14)13-18(15,16)11-6-5-10(12)17-11/h5-6,8-9,13-14H,3-4,7H2,1-2H3/t9-/m1/s1
InChIKey
PYZFRRVBPNGCBX-SECBINFHSA-N
Compound name
5-chloro-N-[(2S)-3-ethyl-1-hydroxypentan-2-yl]thiophene-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

163
Patents

311.04166 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.04894 168.8
[M+Na]+ 334.03088 175.1
[M-H]- 310.03438 170.8
[M+NH4]+ 329.07548 185.7
[M+K]+ 350.00482 169.6
[M+H-H2O]+ 294.03892 164.3
[M+HCOO]- 356.03986 174.6
[M+CH3COO]- 370.05551 199.3
[M+Na-2H]- 332.01633 166.6
[M]+ 311.04111 173.7
[M]- 311.04221 173.7
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