CID 445503

N-[tosyl-d-prolinyl]amino-ethanethiol

Structural Information

Molecular Formula
C14H20N2O3S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@@H]2C(=O)NCCS
InChI
InChI=1S/C14H20N2O3S2/c1-11-4-6-12(7-5-11)21(18,19)16-9-2-3-13(16)14(17)15-8-10-20/h4-7,13,20H,2-3,8-10H2,1H3,(H,15,17)/t13-/m1/s1
InChIKey
NWUYDTGYTUQMDG-CYBMUJFWSA-N
Compound name
(2R)-1-(4-methylphenyl)sulfonyl-N-(2-sulfanylethyl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

328.09152 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.09880 175.5
[M+Na]+ 351.08074 181.8
[M-H]- 327.08424 180.2
[M+NH4]+ 346.12534 190.3
[M+K]+ 367.05468 176.9
[M+H-H2O]+ 311.08878 168.8
[M+HCOO]- 373.08972 185.4
[M+CH3COO]- 387.10537 204.9
[M+Na-2H]- 349.06619 174.0
[M]+ 328.09097 177.4
[M]- 328.09207 177.4
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