CID 21409181

677702-36-2

Structural Information

Molecular Formula
C8H5N3O3
SMILES
C1=CC2=NNC(=C2C=C1[N+](=O)[O-])C=O
InChI
InChI=1S/C8H5N3O3/c12-4-8-6-3-5(11(13)14)1-2-7(6)9-10-8/h1-4H,(H,9,10)
InChIKey
UVUPPLXBIXJRKD-UHFFFAOYSA-N
Compound name
5-nitro-2H-indazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

191.0331 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.040376 134.0
[M+Na]+ 214.022318 144.2
[M-H]- 190.025824 135.9
[M+NH4]+ 209.066923 152.4
[M+K]+ 229.996258 136.8
[M+H-H2O]+ 174.030360 131.9
[M+HCOO]- 236.031301 158.4
[M+CH3COO]- 250.046951 172.8
[M+Na-2H]- 212.007766 144.2
[M]+ 191.03255142 133.8
[M]- 191.03364858 133.8
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