CID 20388937

64182-20-3

Structural Information

Molecular Formula

C₅H₇N₃O₃

SMILES

CN1C=C(C(=N1)[N+](=O)[O-])CO

InChI

InChI=1S/C5H7N3O3/c1-7-2-4(3-9)5(6-7)8(10)11/h2,9H,3H2,1H3

InChIKey

NHCXNPSBOVMFKR-UHFFFAOYSA-N

Compound name

(1-methyl-3-nitropyrazol-4-yl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 157.04874 Da
Monoisotopic Mass: -0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	158.05602	128.0
[M+Na]+	180.03796	137.1
[M-H]-	156.04146	128.6
[M+NH4]+	175.08256	146.9
[M+K]+	196.01190	132.0
[M+H-H2O]+	140.04600	126.3
[M+HCOO]-	202.04694	151.9
[M+CH3COO]-	216.06259	167.5
[M+Na-2H]-	178.02341	135.7
[M]+	157.04819	127.0
[M]-	157.04929	127.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe