CID 2811681

Oprea1_638114

Structural Information

Molecular Formula
C19H21N3OS
SMILES
CC(C)(C)C1=CC=C(C=C1)NC(=O)NC2=C(C=CS2)N3C=CC=C3
InChI
InChI=1S/C19H21N3OS/c1-19(2,3)14-6-8-15(9-7-14)20-18(23)21-17-16(10-13-24-17)22-11-4-5-12-22/h4-13H,1-3H3,(H2,20,21,23)
InChIKey
RHVPKSRMPNDDTI-UHFFFAOYSA-N
Compound name
1-(4-tert-butylphenyl)-3-(3-pyrrol-1-ylthiophen-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

339.14053 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.147806 182.0
[M+Na]+ 362.129748 189.9
[M-H]- 338.133254 192.1
[M+NH4]+ 357.174353 198.2
[M+K]+ 378.103688 184.9
[M+H-H2O]+ 322.137790 174.4
[M+HCOO]- 384.138731 202.9
[M+CH3COO]- 398.154381 211.3
[M+Na-2H]- 360.115196 182.6
[M]+ 339.13998142 185.4
[M]- 339.14107858 185.4
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

No patent data available for this compound.