CID 378476

Nsc661076

Structural Information

Molecular Formula
C16H22ClN5O4S2
SMILES
CCCCC(C(=O)OC)SC1=C(C=C(C(=C1)Cl)C)S(=O)(=O)NC2=NNC(=N2)N
InChI
InChI=1S/C16H22ClN5O4S2/c1-4-5-6-11(14(23)26-3)27-12-8-10(17)9(2)7-13(12)28(24,25)22-16-19-15(18)20-21-16/h7-8,11H,4-6H2,1-3H3,(H4,18,19,20,21,22)
InChIKey
LEJYVRSJMLWXKX-UHFFFAOYSA-N
Compound name
methyl 2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfamoyl]-5-chloro-4-methylphenyl]sulfanylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.08017 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.08745 198.4
[M+Na]+ 470.06939 205.3
[M-H]- 446.07289 200.0
[M+NH4]+ 465.11399 205.7
[M+K]+ 486.04333 198.2
[M+H-H2O]+ 430.07743 191.5
[M+HCOO]- 492.07837 201.6
[M+CH3COO]- 506.09402 226.6
[M+Na-2H]- 468.05484 195.8
[M]+ 447.07962 204.1
[M]- 447.08072 204.1
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.