CID 109843

68227-68-9

Structural Information

Molecular Formula
C10H10ClN3O3S
SMILES
CC1=NN(C(=C1)N)C2=C(C=CC(=C2)S(=O)(=O)O)Cl
InChI
InChI=1S/C10H10ClN3O3S/c1-6-4-10(12)14(13-6)9-5-7(18(15,16)17)2-3-8(9)11/h2-5H,12H2,1H3,(H,15,16,17)
InChIKey
LVSMGNXVKQOJGO-UHFFFAOYSA-N
Compound name
3-(5-amino-3-methylpyrazol-1-yl)-4-chlorobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

287.01315 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.02043 160.7
[M+Na]+ 310.00237 172.6
[M-H]- 286.00587 164.9
[M+NH4]+ 305.04697 176.3
[M+K]+ 325.97631 166.7
[M+H-H2O]+ 270.01041 154.8
[M+HCOO]- 332.01135 173.0
[M+CH3COO]- 346.02700 194.5
[M+Na-2H]- 307.98782 161.9
[M]+ 287.01260 164.6
[M]- 287.01370 164.6
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