CID 2081049

757221-60-6

Structural Information

Molecular Formula
C15H15BrClNO
SMILES
CC1=CC(=C(N1C2=CC(=C(C=C2)Br)C)C)C(=O)CCl
InChI
InChI=1S/C15H15BrClNO/c1-9-6-12(4-5-14(9)16)18-10(2)7-13(11(18)3)15(19)8-17/h4-7H,8H2,1-3H3
InChIKey
HOPKPZKVZKDGLL-UHFFFAOYSA-N
Compound name
1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.00256 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.00984 168.6
[M+Na]+ 361.99178 183.2
[M-H]- 337.99528 177.5
[M+NH4]+ 357.03638 188.3
[M+K]+ 377.96572 169.3
[M+H-H2O]+ 321.99982 168.4
[M+HCOO]- 384.00076 184.7
[M+CH3COO]- 398.01641 207.7
[M+Na-2H]- 359.97723 169.7
[M]+ 339.00201 191.7
[M]- 339.00311 191.7
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.