CID 138040750

2169386-52-9

Structural Information

Molecular Formula
C10H12Cl3NO
SMILES
CC(C)(C)C1=CNC(=C1)C(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C10H12Cl3NO/c1-9(2,3)6-4-7(14-5-6)8(15)10(11,12)13/h4-5,14H,1-3H3
InChIKey
ZWLKKXROJMLQFL-UHFFFAOYSA-N
Compound name
1-(4-tert-butyl-1H-pyrrol-2-yl)-2,2,2-trichloroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.99844 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.00572 158.2
[M+Na]+ 289.98766 167.3
[M-H]- 265.99116 158.0
[M+NH4]+ 285.03226 176.0
[M+K]+ 305.96160 161.1
[M+H-H2O]+ 249.99570 154.5
[M+HCOO]- 311.99664 161.3
[M+CH3COO]- 326.01229 190.9
[M+Na-2H]- 287.97311 160.1
[M]+ 266.99789 159.5
[M]- 266.99899 159.5
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.