CID 106507

68083-38-5

Structural Information

Molecular Formula

C₁₀H₁₁N₃O₃S

SMILES

CC1=NN(C(=N)C1)C2=CC(=CC=C2)S(=O)(=O)O

InChI

InChI=1S/C10H11N3O3S/c1-7-5-10(11)13(12-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6,11H,5H2,1H3,(H,14,15,16)

InChIKey

INHXSMASASFALB-UHFFFAOYSA-N

Compound name

3-(5-imino-3-methyl-4H-pyrazol-1-yl)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 31
Patents: 253.05211 Da
Monoisotopic Mass: 0.1
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]+	254.059386	154.4
[M+Na]+	276.041328	164.3
[M-H]-	252.044834	158.4
[M+NH4]+	271.085933	170.4
[M+K]+	292.015268	159.8
[M+H-H2O]+	236.049370	147.7
[M+HCOO]-	298.050311	170.8
[M+CH3COO]-	312.065961	189.5
[M+Na-2H]-	274.026776	156.9
[M]+	253.05156142	155.0
[M]-	253.05265858	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe