CID 13544

Sec-butyl nitrite

Structural Information

Molecular Formula

SMILES

CCC(C)ON=O

InChI

InChI=1S/C4H9NO2/c1-3-4(2)7-5-6/h4H,3H2,1-2H3

InChIKey

NFGNZNFBQAGBJA-UHFFFAOYSA-N

Compound name

butan-2-yl nitrite

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 96
Patents: 103.06333 Da
Monoisotopic Mass: 1.4
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]+	104.070606	117.7
[M+Na]+	126.052548	125.3
[M-H]-	102.056054	119.8
[M+NH4]+	121.097153	141.3
[M+K]+	142.026488	127.4
[M+H-H2O]+	86.060590	112.9
[M+HCOO]-	148.061531	144.4
[M+CH3COO]-	162.077181	172.5
[M+Na-2H]-	124.037996	125.4
[M]+	103.06278142	120.9
[M]-	103.06387858	120.9

Literature stripe

literature stripe

Patent stripe

patents stripe