CID 43616010

1155980-26-9

Structural Information

Molecular Formula
C11H12ClNO
SMILES
CC1=CC(=C(N1CC#C)C)C(=O)CCl
InChI
InChI=1S/C11H12ClNO/c1-4-5-13-8(2)6-10(9(13)3)11(14)7-12/h1,6H,5,7H2,2-3H3
InChIKey
POJRSOIYKAEHSX-UHFFFAOYSA-N
Compound name
2-chloro-1-(2,5-dimethyl-1-prop-2-ynylpyrrol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.06075 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.06803 143.1
[M+Na]+ 232.04997 155.5
[M-H]- 208.05347 144.3
[M+NH4]+ 227.09457 161.6
[M+K]+ 248.02391 149.9
[M+H-H2O]+ 192.05801 131.7
[M+HCOO]- 254.05895 156.0
[M+CH3COO]- 268.07460 195.1
[M+Na-2H]- 230.03542 143.8
[M]+ 209.06020 141.5
[M]- 209.06130 141.5
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.