CID 173988

63870-37-1

Structural Information

Molecular Formula

C₁₀H₇N₃O₃S

SMILES

C1=CC2=C(C=CC3=NNN=C23)C(=C1)S(=O)(=O)O

InChI

InChI=1S/C10H7N3O3S/c14-17(15,16)9-3-1-2-7-6(9)4-5-8-10(7)12-13-11-8/h1-5H,(H,11,12,13)(H,14,15,16)

InChIKey

RTMRNNXPVGAAJD-UHFFFAOYSA-N

Compound name

2H-benzo[e]benzotriazole-6-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 249.02081 Da
Monoisotopic Mass: 1.0
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]+	250.02809	151.3
[M+Na]+	272.01003	164.2
[M-H]-	248.01353	151.8
[M+NH4]+	267.05463	168.1
[M+K]+	287.98397	158.7
[M+H-H2O]+	232.01807	145.6
[M+HCOO]-	294.01901	165.1
[M+CH3COO]-	308.03466	163.7
[M+Na-2H]-	269.99548	159.2
[M]+	249.02026	155.1
[M]-	249.02136	155.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe