CID 10313443

Ho1gb4o4un

Structural Information

Molecular Formula

C₆H₈N₂O₃S

SMILES

CC1=C(SC=N1)CCO[N+](=O)[O-]

InChI

InChI=1S/C6H8N2O3S/c1-5-6(12-4-7-5)2-3-11-8(9)10/h4H,2-3H2,1H3

InChIKey

SPXXSCWWBQGVLL-UHFFFAOYSA-N

Compound name

2-(4-methyl-1,3-thiazol-5-yl)ethyl nitrate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 105
Patents: 188.02556 Da
Monoisotopic Mass: 1.8
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]+	189.032836	136.7
[M+Na]+	211.014778	144.9
[M-H]-	187.018284	139.7
[M+NH4]+	206.059383	156.6
[M+K]+	226.988718	139.6
[M+H-H2O]+	171.022820	135.1
[M+HCOO]-	233.023761	157.7
[M+CH3COO]-	247.039411	173.4
[M+Na-2H]-	209.000226	141.4
[M]+	188.02501142	138.8
[M]-	188.02610858	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe