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

25
Patents

249.9967 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.00398 135.7
[M+Na]+ 272.98592 138.1
[M-H]- 248.98942 130.3
[M+NH4]+ 268.03052 152.0
[M+K]+ 288.95986 142.8
[M+H-H2O]+ 232.99396 126.2
[M+HCOO]- 294.99490 152.3
[M+CH3COO]- 309.01055 183.4
[M+Na-2H]- 270.97137 130.3
[M]+ 249.99615 134.1
[M]- 249.99725 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