CID 16077432

4-isopropyl-n-methoxy-5-phenylsulfanyl-1-(4-pyridylmethyl)pyrrole-3-carboxamide

Structural Information

Molecular Formula
C21H23N3O2S
SMILES
CC(C)C1=C(N(C=C1C(=O)NOC)CC2=CC=NC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C21H23N3O2S/c1-15(2)19-18(20(25)23-26-3)14-24(13-16-9-11-22-12-10-16)21(19)27-17-7-5-4-6-8-17/h4-12,14-15H,13H2,1-3H3,(H,23,25)
InChIKey
AXYRCDUVXMJLBA-UHFFFAOYSA-N
Compound name
N-methoxy-5-phenylsulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.1511 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.15838 191.7
[M+Na]+ 404.14032 198.3
[M-H]- 380.14382 199.2
[M+NH4]+ 399.18492 202.7
[M+K]+ 420.11426 192.8
[M+H-H2O]+ 364.14836 182.0
[M+HCOO]- 426.14930 208.0
[M+CH3COO]- 440.16495 220.1
[M+Na-2H]- 402.12577 189.7
[M]+ 381.15055 196.1
[M]- 381.15165 196.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.