CID 79784497

4-chloro-3-iodo-1-(oxan-4-yl)-1h-pyrazole

Structural Information

Molecular Formula
C8H10ClIN2O
SMILES
C1COCCC1N2C=C(C(=N2)I)Cl
InChI
InChI=1S/C8H10ClIN2O/c9-7-5-12(11-8(7)10)6-1-3-13-4-2-6/h5-6H,1-4H2
InChIKey
VDRVVNDMBASLAS-UHFFFAOYSA-N
Compound name
4-chloro-3-iodo-1-(oxan-4-yl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.95264 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.95992 144.5
[M+Na]+ 334.94186 145.8
[M-H]- 310.94536 141.4
[M+NH4]+ 329.98646 157.2
[M+K]+ 350.91580 149.1
[M+H-H2O]+ 294.94990 133.7
[M+HCOO]- 356.95084 154.4
[M+CH3COO]- 370.96649 152.9
[M+Na-2H]- 332.92731 136.9
[M]+ 311.95209 141.1
[M]- 311.95319 141.1
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.