CID 3006712

Ferrous; cyclopenta-1,3-diene; 2-cyclopenta-1,3-dien-1-yl-2,3-dihydro-1,3-benzothiazole

Structural Information

Molecular Formula
C12H11NS
SMILES
C1=CC=C2C(=C1)NC(S2)C3C=CC=C3
InChI
InChI=1S/C12H11NS/c1-2-6-9(5-1)12-13-10-7-3-4-8-11(10)14-12/h1-9,12-13H
InChIKey
HBFHIOSIOBESBO-UHFFFAOYSA-N
Compound name
2-cyclopenta-2,4-dien-1-yl-2,3-dihydro-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

201.06122 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.068496 142.6
[M+Na]+ 224.050438 152.3
[M-H]- 200.053944 148.5
[M+NH4]+ 219.095043 165.4
[M+K]+ 240.024378 147.6
[M+H-H2O]+ 184.058480 137.3
[M+HCOO]- 246.059421 160.4
[M+CH3COO]- 260.075071 156.2
[M+Na-2H]- 222.035886 144.2
[M]+ 201.06067142 142.2
[M]- 201.06176858 142.2
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.