CID 14306908

93823-69-9

Structural Information

Molecular Formula
C20H29N3O2S
SMILES
CC1(C=C(C(N1)(C)C)C(=O)NCCCNC(=O)CSC2=CC=CC=C2)C
InChI
InChI=1S/C20H29N3O2S/c1-19(2)13-16(20(3,4)23-19)18(25)22-12-8-11-21-17(24)14-26-15-9-6-5-7-10-15/h5-7,9-10,13,23H,8,11-12,14H2,1-4H3,(H,21,24)(H,22,25)
InChIKey
SHEOQKBZJAVNKY-UHFFFAOYSA-N
Compound name
2,2,5,5-tetramethyl-N-[3-[(2-phenylsulfanylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.19806 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.205336 188.3
[M+Na]+ 398.187278 192.7
[M-H]- 374.190784 191.6
[M+NH4]+ 393.231883 204.0
[M+K]+ 414.161218 187.7
[M+H-H2O]+ 358.195320 181.7
[M+HCOO]- 420.196261 202.9
[M+CH3COO]- 434.211911 218.2
[M+Na-2H]- 396.172726 187.9
[M]+ 375.19751142 190.2
[M]- 375.19860858 190.2
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

No patent data available for this compound.