CID 60136645

1-tert-butyl-4-iodo-1h-pyrazole

Structural Information

Molecular Formula
C7H11IN2
SMILES
CC(C)(C)N1C=C(C=N1)I
InChI
InChI=1S/C7H11IN2/c1-7(2,3)10-5-6(8)4-9-10/h4-5H,1-3H3
InChIKey
ZSBPKSWLKACLRO-UHFFFAOYSA-N
Compound name
1-tert-butyl-4-iodopyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

249.9967 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.003976 135.7
[M+Na]+ 272.985918 138.1
[M-H]- 248.989424 130.3
[M+NH4]+ 268.030523 152.0
[M+K]+ 288.959858 142.8
[M+H-H2O]+ 232.993960 126.2
[M+HCOO]- 294.994901 152.3
[M+CH3COO]- 309.010551 183.4
[M+Na-2H]- 270.971366 130.3
[M]+ 249.99615142 134.1
[M]- 249.99724858 134.1
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

patents stripe