CID 3794579

1-benzyl-4-iodo-1h-pyrazole

Structural Information

Molecular Formula
C10H9IN2
SMILES
C1=CC=C(C=C1)CN2C=C(C=N2)I
InChI
InChI=1S/C10H9IN2/c11-10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKey
PVEYRBGIYMWFPB-UHFFFAOYSA-N
Compound name
1-benzyl-4-iodopyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

211
Patents

283.98105 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.98833 140.3
[M+Na]+ 306.97027 142.2
[M-H]- 282.97377 137.3
[M+NH4]+ 302.01487 154.5
[M+K]+ 322.94421 144.8
[M+H-H2O]+ 266.97831 128.8
[M+HCOO]- 328.97925 158.9
[M+CH3COO]- 342.99490 149.7
[M+Na-2H]- 304.95572 135.2
[M]+ 283.98050 137.7
[M]- 283.98160 137.7
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