CID 100742441

1-{1,3-dimethyl-1h-thieno[2,3-c]pyrazol-5-yl}ethan-1-one

Structural Information

Molecular Formula
C9H10N2OS
SMILES
CC1=NN(C2=C1C=C(S2)C(=O)C)C
InChI
InChI=1S/C9H10N2OS/c1-5-7-4-8(6(2)12)13-9(7)11(3)10-5/h4H,1-3H3
InChIKey
UVDLANZRAQWTFW-UHFFFAOYSA-N
Compound name
1-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

194.05139 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.058666 140.1
[M+Na]+ 217.040608 153.3
[M-H]- 193.044114 144.2
[M+NH4]+ 212.085213 163.3
[M+K]+ 233.014548 150.8
[M+H-H2O]+ 177.048650 135.1
[M+HCOO]- 239.049591 159.4
[M+CH3COO]- 253.065241 183.5
[M+Na-2H]- 215.026056 140.6
[M]+ 194.05084142 146.8
[M]- 194.05193858 146.8
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