CID 57788219

3,4,5-trinitropyrazole

Structural Information

Molecular Formula
C3HN5O6
SMILES
C1(=C(NN=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C3HN5O6/c9-6(10)1-2(7(11)12)4-5-3(1)8(13)14/h(H,4,5)
InChIKey
YLTPBDJQPIRWTQ-UHFFFAOYSA-N
Compound name
3,4,5-trinitro-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

63
Patents

202.99268 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.99996 139.6
[M+Na]+ 225.98190 145.5
[M-H]- 201.98540 140.5
[M+NH4]+ 221.02650 174.1
[M+K]+ 241.95584 132.8
[M+H-H2O]+ 185.98994 145.4
[M+HCOO]- 247.99088 188.8
[M+CH3COO]- 262.00653 167.1
[M+Na-2H]- 223.96735 151.3
[M]+ 202.99213 132.7
[M]- 202.99323 132.7
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