CID 497196

Ethyl 5-(3,5-dichlorophenyl)sulfanyl-4-isopropyl-1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C16H17Cl2NO2S
SMILES
CCOC(=O)C1=CNC(=C1C(C)C)SC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C16H17Cl2NO2S/c1-4-21-16(20)13-8-19-15(14(13)9(2)3)22-12-6-10(17)5-11(18)7-12/h5-9,19H,4H2,1-3H3
InChIKey
AZBZTQLPJUABAQ-UHFFFAOYSA-N
Compound name
ethyl 5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.0357 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.04298 178.1
[M+Na]+ 380.02492 187.7
[M-H]- 356.02842 182.7
[M+NH4]+ 375.06952 193.4
[M+K]+ 395.99886 180.7
[M+H-H2O]+ 340.03296 173.0
[M+HCOO]- 402.03390 183.8
[M+CH3COO]- 416.04955 208.4
[M+Na-2H]- 378.01037 173.4
[M]+ 357.03515 185.2
[M]- 357.03625 185.2
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.