CID 72206935

1259224-01-5

Structural Information

Molecular Formula
C4H3IN2O
SMILES
C1=NNC(=C1I)C=O
InChI
InChI=1S/C4H3IN2O/c5-3-1-6-7-4(3)2-8/h1-2H,(H,6,7)
InChIKey
NBENXPVDZFCZLZ-UHFFFAOYSA-N
Compound name
4-iodo-1H-pyrazole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

221.92902 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.93630 124.7
[M+Na]+ 244.91824 127.7
[M-H]- 220.92174 118.2
[M+NH4]+ 239.96284 141.0
[M+K]+ 260.89218 131.6
[M+H-H2O]+ 204.92628 115.2
[M+HCOO]- 266.92722 142.8
[M+CH3COO]- 280.94287 173.7
[M+Na-2H]- 242.90369 119.7
[M]+ 221.92847 121.5
[M]- 221.92957 121.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe