67801-09-6 (C16H16N2O6S2)

Structural Information

Molecular Formula

SMILES

CC(=C1C(=O)N(C(=S)O1)CCS(=O)(=O)O)C=C2N(C3=CC=CC=C3O2)C

InChI

InChI=1S/C16H16N2O6S2/c1-10(9-13-17(2)11-5-3-4-6-12(11)23-13)14-15(19)18(16(25)24-14)7-8-26(20,21)22/h3-6,9H,7-8H2,1-2H3,(H,20,21,22)

InChIKey

WALBVDGKOSRRIN-UHFFFAOYSA-N

Compound name

2-[5-[1-(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]ethanesulfonic acid

Related CIDs

2D Structure

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]+	397.052256	191.2
[M+Na]+	419.034198	200.4
[M-H]-	395.037704	196.6
[M+NH4]+	414.078803	202.3
[M+K]+	435.008138	197.0
[M+H-H2O]+	379.042240	188.1
[M+HCOO]-	441.043181	196.4
[M+CH3COO]-	455.058831	212.6
[M+Na-2H]-	417.019646	188.0
[M]+	396.04443142	196.3
[M]-	396.04552858	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.052256

191.2

[M+Na]+

419.034198

200.4

[M-H]-

395.037704

196.6

[M+NH4]+

414.078803

202.3

[M+K]+

435.008138

197.0

[M+H-H2O]+

379.042240

188.1

[M+HCOO]-

441.043181

196.4

[M+CH3COO]-

455.058831

212.6

[M+Na-2H]-

417.019646

188.0

[M]+

396.04443142

196.3

[M]-

396.04552858

196.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

67801-09-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe