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

18
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 154.4
[M+Na]+ 276.04133 164.3
[M-H]- 252.04483 158.4
[M+NH4]+ 271.08593 170.4
[M+K]+ 292.01527 159.8
[M+H-H2O]+ 236.04937 147.7
[M+HCOO]- 298.05031 170.8
[M+CH3COO]- 312.06596 189.5
[M+Na-2H]- 274.02678 156.9
[M]+ 253.05156 155.0
[M]- 253.05266 155.0
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