CID 44718451

2-chloro-1-(3,5-dimethyl-1h-pyrrol-2-yl)ethan-1-one

Structural Information

Molecular Formula
C8H10ClNO
SMILES
CC1=CC(=C(N1)C(=O)CCl)C
InChI
InChI=1S/C8H10ClNO/c1-5-3-6(2)10-8(5)7(11)4-9/h3,10H,4H2,1-2H3
InChIKey
SNCHNJOPTXAHSC-UHFFFAOYSA-N
Compound name
2-chloro-1-(3,5-dimethyl-1H-pyrrol-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.04509 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.05237 134.4
[M+Na]+ 194.03431 144.4
[M-H]- 170.03781 135.8
[M+NH4]+ 189.07891 155.9
[M+K]+ 210.00825 140.3
[M+H-H2O]+ 154.04235 129.7
[M+HCOO]- 216.04329 152.0
[M+CH3COO]- 230.05894 176.5
[M+Na-2H]- 192.01976 137.2
[M]+ 171.04454 135.9
[M]- 171.04564 135.9
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

patents stripe