CID 1249874

1-(naphthalen-1-ylmethyl)-4-nitro-1h-pyrazole

Structural Information

Molecular Formula
C14H11N3O2
SMILES
C1=CC=C2C(=C1)C=CC=C2CN3C=C(C=N3)[N+](=O)[O-]
InChI
InChI=1S/C14H11N3O2/c18-17(19)13-8-15-16(10-13)9-12-6-3-5-11-4-1-2-7-14(11)12/h1-8,10H,9H2
InChIKey
AABOXLKGXNPRIR-UHFFFAOYSA-N
Compound name
1-(naphthalen-1-ylmethyl)-4-nitropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.08513 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.09241 153.9
[M+Na]+ 276.07435 162.7
[M-H]- 252.07785 159.7
[M+NH4]+ 271.11895 170.0
[M+K]+ 292.04829 154.1
[M+H-H2O]+ 236.08239 149.5
[M+HCOO]- 298.08333 178.6
[M+CH3COO]- 312.09898 188.6
[M+Na-2H]- 274.05980 163.4
[M]+ 253.08458 154.3
[M]- 253.08568 154.3
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

No patent data available for this compound.