CID 1270252

131394-19-9

Structural Information

Molecular Formula

C₄H₅N₅O₃

SMILES

CC(=O)CN1N=C(N=N1)[N+](=O)[O-]

InChI

InChI=1S/C4H5N5O3/c1-3(10)2-8-6-4(5-7-8)9(11)12/h2H2,1H3

InChIKey

RNOFFEQSFLGZHK-UHFFFAOYSA-N

Compound name

1-(5-nitrotetrazol-2-yl)propan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 171.03925 Da
Monoisotopic Mass: 0.1
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]+	172.04653	129.8
[M+Na]+	194.02847	140.8
[M+NH4]+	189.07307	134.8
[M+K]+	210.00241	142.3
[M-H]-	170.03197	128.4
[M+Na-2H]-	192.01392	133.8
[M]+	171.03870	130.3
[M]-	171.03980	130.3

Literature stripe

literature stripe

Patent stripe

patents stripe