CID 125725447

3-iodo-1-(propan-2-yl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C7H9IN2O
SMILES
CC(C)N1C=C(C(=N1)I)C=O
InChI
InChI=1S/C7H9IN2O/c1-5(2)10-3-6(4-11)7(8)9-10/h3-5H,1-2H3
InChIKey
CGVGHDUFRSJPOV-UHFFFAOYSA-N
Compound name
3-iodo-1-propan-2-ylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

263.97595 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.98323 136.0
[M+Na]+ 286.96517 138.8
[M-H]- 262.96867 130.8
[M+NH4]+ 282.00977 151.6
[M+K]+ 302.93911 143.3
[M+H-H2O]+ 246.97321 126.1
[M+HCOO]- 308.97415 153.6
[M+CH3COO]- 322.98980 186.6
[M+Na-2H]- 284.95062 128.3
[M]+ 263.97540 135.4
[M]- 263.97650 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