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
2
Annotation Hits

0
References

14
Patents

253.05211 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.05939 155.1
[M+Na]+ 276.04133 165.4
[M+NH4]+ 271.08593 161.0
[M+K]+ 292.01527 161.4
[M-H]- 252.04483 155.7
[M+Na-2H]- 274.02678 159.9
[M]+ 253.05156 156.9
[M]- 253.05266 156.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe