CID 2512969

790271-60-2

Structural Information

Molecular Formula
C12H13ClN2OS
SMILES
CC1=CC(=C(N1C2=NC(=CS2)C)C)C(=O)CCl
InChI
InChI=1S/C12H13ClN2OS/c1-7-6-17-12(14-7)15-8(2)4-10(9(15)3)11(16)5-13/h4,6H,5H2,1-3H3
InChIKey
YJQCCMDDAXHYJM-UHFFFAOYSA-N
Compound name
2-chloro-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0437 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05098 158.6
[M+Na]+ 291.03292 171.9
[M-H]- 267.03642 165.0
[M+NH4]+ 286.07752 178.6
[M+K]+ 307.00686 166.8
[M+H-H2O]+ 251.04096 152.8
[M+HCOO]- 313.04190 173.7
[M+CH3COO]- 327.05755 195.4
[M+Na-2H]- 289.01837 155.7
[M]+ 268.04315 167.0
[M]- 268.04425 167.0
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.