CID 149797

80030-79-1

Structural Information

Molecular Formula
C12H12N4O3
SMILES
CC1=C(C(=NN1)C(=O)NCC2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H12N4O3/c1-8-11(16(18)19)10(15-14-8)12(17)13-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,17)(H,14,15)
InChIKey
HPYOXONPVXSOEL-UHFFFAOYSA-N
Compound name
N-benzyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.09094 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.09822 155.1
[M+Na]+ 283.08016 161.1
[M-H]- 259.08366 158.5
[M+NH4]+ 278.12476 168.8
[M+K]+ 299.05410 153.4
[M+H-H2O]+ 243.08820 151.1
[M+HCOO]- 305.08914 178.3
[M+CH3COO]- 319.10479 188.3
[M+Na-2H]- 281.06561 161.2
[M]+ 260.09039 151.9
[M]- 260.09149 151.9
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