CID 16077429

[4-isopropyl-5-phenylsulfanyl-1-(4-pyridylmethyl)pyrrol-3-yl]methyl acetate

Structural Information

Molecular Formula
C22H24N2O2S
SMILES
CC(C)C1=C(N(C=C1COC(=O)C)CC2=CC=NC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C22H24N2O2S/c1-16(2)21-19(15-26-17(3)25)14-24(13-18-9-11-23-12-10-18)22(21)27-20-7-5-4-6-8-20/h4-12,14,16H,13,15H2,1-3H3
InChIKey
ZOJHZKSWKPURFI-UHFFFAOYSA-N
Compound name
[5-phenylsulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.15585 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.16313 192.7
[M+Na]+ 403.14507 199.8
[M-H]- 379.14857 200.1
[M+NH4]+ 398.18967 204.2
[M+K]+ 419.11901 194.2
[M+H-H2O]+ 363.15311 183.1
[M+HCOO]- 425.15405 207.6
[M+CH3COO]- 439.16970 218.0
[M+Na-2H]- 401.13052 189.3
[M]+ 380.15530 198.1
[M]- 380.15640 198.1
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.