CID 61394753

51355-77-2

Structural Information

Molecular Formula
C6H9N3O2
SMILES
CC(C)C1=C(C=NN1)[N+](=O)[O-]
InChI
InChI=1S/C6H9N3O2/c1-4(2)6-5(9(10)11)3-7-8-6/h3-4H,1-2H3,(H,7,8)
InChIKey
NQTVWBQUVAWSQD-UHFFFAOYSA-N
Compound name
4-nitro-5-propan-2-yl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

155.06947 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.07675 130.0
[M+Na]+ 178.05869 137.7
[M-H]- 154.06219 130.3
[M+NH4]+ 173.10329 148.8
[M+K]+ 194.03263 132.5
[M+H-H2O]+ 138.06673 128.1
[M+HCOO]- 200.06767 152.5
[M+CH3COO]- 214.08332 168.1
[M+Na-2H]- 176.04414 136.6
[M]+ 155.06892 127.1
[M]- 155.07002 127.1
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