CID 6623194

Methyl 2-chloro-4h-thieno[3,2-b]pyrrole-5-carboxylate

Structural Information

Molecular Formula
C8H6ClNO2S
SMILES
COC(=O)C1=CC2=C(N1)C=C(S2)Cl
InChI
InChI=1S/C8H6ClNO2S/c1-12-8(11)5-2-6-4(10-5)3-7(9)13-6/h2-3,10H,1H3
InChIKey
QETCAFYGBABJCO-UHFFFAOYSA-N
Compound name
methyl 2-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

214.98077 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.98805 143.3
[M+Na]+ 237.96999 156.0
[M-H]- 213.97349 147.1
[M+NH4]+ 233.01459 166.7
[M+K]+ 253.94393 151.7
[M+H-H2O]+ 197.97803 139.7
[M+HCOO]- 259.97897 158.2
[M+CH3COO]- 273.99462 157.8
[M+Na-2H]- 235.95544 144.4
[M]+ 214.98022 150.0
[M]- 214.98132 150.0
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

patents stripe