CID 5357343

Nsc75514

Structural Information

Molecular Formula
C11H13N5O3S2
SMILES
CC1=NN(/C(=N/NC(=S)N)/C1)C2=CC=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C11H13N5O3S2/c1-7-6-10(13-14-11(12)20)16(15-7)8-2-4-9(5-3-8)21(17,18)19/h2-5H,6H2,1H3,(H3,12,14,20)(H,17,18,19)/b13-10+
InChIKey
VKVVDOGXKPGZPR-JLHYYAGUSA-N
Compound name
4-[(5E)-5-(carbamothioylhydrazinylidene)-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.046 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.05328 171.7
[M+Na]+ 350.03522 179.5
[M-H]- 326.03872 175.5
[M+NH4]+ 345.07982 184.3
[M+K]+ 366.00916 173.4
[M+H-H2O]+ 310.04326 164.3
[M+HCOO]- 372.04420 183.9
[M+CH3COO]- 386.05985 208.0
[M+Na-2H]- 348.02067 172.6
[M]+ 327.04545 171.3
[M]- 327.04655 171.3
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

No patent data available for this compound.