CID 21618462

130106-42-2

Structural Information

Molecular Formula
C8H13N3O2
SMILES
CC(C)(C)OC(=O)NC1=CNN=C1
InChI
InChI=1S/C8H13N3O2/c1-8(2,3)13-7(12)11-6-4-9-10-5-6/h4-5H,1-3H3,(H,9,10)(H,11,12)
InChIKey
PTVIULBFZPNHNQ-UHFFFAOYSA-N
Compound name
tert-butyl N-(1H-pyrazol-4-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

183.10077 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.10805 141.2
[M+Na]+ 206.08999 148.2
[M-H]- 182.09349 141.1
[M+NH4]+ 201.13459 159.3
[M+K]+ 222.06393 147.0
[M+H-H2O]+ 166.09803 134.4
[M+HCOO]- 228.09897 161.9
[M+CH3COO]- 242.11462 178.3
[M+Na-2H]- 204.07544 147.0
[M]+ 183.10022 140.6
[M]- 183.10132 140.6
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