CID 1302360

251658-55-6

Structural Information

Molecular Formula
C13H16N4O2
SMILES
CC(C)(C)C1=NN(C(=C1)N)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H16N4O2/c1-13(2,3)11-8-12(14)16(15-11)9-4-6-10(7-5-9)17(18)19/h4-8H,14H2,1-3H3
InChIKey
WVQSWOBETMRYCD-UHFFFAOYSA-N
Compound name
5-tert-butyl-2-(4-nitrophenyl)pyrazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

260.12732 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.13460 158.5
[M+Na]+ 283.11654 166.1
[M-H]- 259.12004 163.3
[M+NH4]+ 278.16114 173.4
[M+K]+ 299.09048 158.7
[M+H-H2O]+ 243.12458 155.2
[M+HCOO]- 305.12552 181.3
[M+CH3COO]- 319.14117 192.7
[M+Na-2H]- 281.10199 165.0
[M]+ 260.12677 156.4
[M]- 260.12787 156.4
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