CID 11745953

54769-22-1

Structural Information

Molecular Formula

C₇H₇N₃O₃S

SMILES

CS(=O)(=O)ON1C2=CC=CC=C2N=N1

InChI

InChI=1S/C7H7N3O3S/c1-14(11,12)13-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3

InChIKey

RVFMZBYPSSUAAR-UHFFFAOYSA-N

Compound name

benzotriazol-1-yl methanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 196
Patents: 213.02081 Da
Monoisotopic Mass: 1.1
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]+	214.02809	141.8
[M+Na]+	236.01003	154.6
[M-H]-	212.01353	143.9
[M+NH4]+	231.05463	160.3
[M+K]+	251.98397	152.0
[M+H-H2O]+	196.01807	135.4
[M+HCOO]-	258.01901	159.6
[M+CH3COO]-	272.03466	180.6
[M+Na-2H]-	233.99548	149.2
[M]+	213.02026	148.6
[M]-	213.02136	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe