CID 56776949

1345471-54-6

Structural Information

Molecular Formula
C6H9IN2
SMILES
CC(C)N1C(=CC=N1)I
InChI
InChI=1S/C6H9IN2/c1-5(2)9-6(7)3-4-8-9/h3-5H,1-2H3
InChIKey
ZIGKBLQYJMQQQE-UHFFFAOYSA-N
Compound name
5-iodo-1-propan-2-ylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

235.98105 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.98833 129.6
[M+Na]+ 258.97027 131.7
[M-H]- 234.97377 124.1
[M+NH4]+ 254.01487 146.1
[M+K]+ 274.94421 136.6
[M+H-H2O]+ 218.97831 119.7
[M+HCOO]- 280.97925 147.1
[M+CH3COO]- 294.99490 181.7
[M+Na-2H]- 256.95572 123.0
[M]+ 235.98050 127.6
[M]- 235.98160 127.6
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