CID 67254778

3-(4-iodo-1h-pyrazol-1-yl)cyclobutan-1-one

Structural Information

Molecular Formula
C7H7IN2O
SMILES
C1C(CC1=O)N2C=C(C=N2)I
InChI
InChI=1S/C7H7IN2O/c8-5-3-9-10(4-5)6-1-7(11)2-6/h3-4,6H,1-2H2
InChIKey
XMYIMRKKYCIOHE-UHFFFAOYSA-N
Compound name
3-(4-iodopyrazol-1-yl)cyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

261.9603 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.96758 129.9
[M+Na]+ 284.94952 131.4
[M-H]- 260.95302 127.5
[M+NH4]+ 279.99412 139.4
[M+K]+ 300.92346 138.0
[M+H-H2O]+ 244.95756 115.3
[M+HCOO]- 306.95850 146.9
[M+CH3COO]- 320.97415 187.2
[M+Na-2H]- 282.93497 123.5
[M]+ 261.95975 135.4
[M]- 261.96085 135.4
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