CID 15991546

2-chloro-n-[(1r,2r)-1-hydroxy-2,3-dihydro-1h-inden-2-yl]-6h-thieno[2,3-b]pyrrole-5-carboxamide

Structural Information

Molecular Formula
C16H13ClN2O2S
SMILES
C1[C@H]([C@@H](C2=CC=CC=C21)O)NC(=O)C3=CC4=C(N3)SC(=C4)Cl
InChI
InChI=1S/C16H13ClN2O2S/c17-13-7-9-6-12(19-16(9)22-13)15(21)18-11-5-8-3-1-2-4-10(8)14(11)20/h1-4,6-7,11,14,19-20H,5H2,(H,18,21)/t11-,14-/m1/s1
InChIKey
LRHOLHTVXXSIMG-BXUZGUMPSA-N
Compound name
2-chloro-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

332.03864 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.04592 176.1
[M+Na]+ 355.02786 187.5
[M-H]- 331.03136 183.1
[M+NH4]+ 350.07246 196.7
[M+K]+ 371.00180 180.8
[M+H-H2O]+ 315.03590 172.8
[M+HCOO]- 377.03684 189.0
[M+CH3COO]- 391.05249 188.1
[M+Na-2H]- 353.01331 174.4
[M]+ 332.03809 180.9
[M]- 332.03919 180.9
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