CID 4428040

N,n'-bis(tert-butoxycarbonyl)-1h-pyrazole-1-carboxamidine

Structural Information

Molecular Formula
C14H22N4O4
SMILES
CC(C)(C)OC(=O)NC(=NC(=O)OC(C)(C)C)N1C=CC=N1
InChI
InChI=1S/C14H22N4O4/c1-13(2,3)21-11(19)16-10(18-9-7-8-15-18)17-12(20)22-14(4,5)6/h7-9H,1-6H3,(H,16,17,19,20)
InChIKey
QFNFDHNZVTWZED-UHFFFAOYSA-N
Compound name
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2190
Patents

310.1641 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.17138 174.2
[M+Na]+ 333.15332 179.1
[M-H]- 309.15682 176.8
[M+NH4]+ 328.19792 188.4
[M+K]+ 349.12726 180.0
[M+H-H2O]+ 293.16136 166.7
[M+HCOO]- 355.16230 194.3
[M+CH3COO]- 369.17795 207.0
[M+Na-2H]- 331.13877 177.8
[M]+ 310.16355 178.0
[M]- 310.16465 178.0
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

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