CID 16078145

3-chloro-4-[[2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-n-methylsulfonyl-benzamide

Structural Information

Molecular Formula
C20H18Cl2N6O4S2
SMILES
CS(=O)(=O)NC(=O)C1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl
InChI
InChI=1S/C20H18Cl2N6O4S2/c1-34(31,32)25-19(30)13-4-6-16(14(21)9-13)23-18(29)10-33-20-24-26-27-28(20)17-7-5-12(8-15(17)22)11-2-3-11/h4-9,11H,2-3,10H2,1H3,(H,23,29)(H,25,30)
InChIKey
MWRDSOQCFWMNPQ-UHFFFAOYSA-N
Compound name
3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-methylsulfonylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.0208 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.02808 208.5
[M+Na]+ 563.01002 217.2
[M-H]- 539.01352 216.0
[M+NH4]+ 558.05462 207.7
[M+K]+ 578.98396 208.2
[M+H-H2O]+ 523.01806 201.7
[M+HCOO]- 585.01900 209.7
[M+CH3COO]- 599.03465 241.9
[M+Na-2H]- 560.99547 207.7
[M]+ 540.02025 217.6
[M]- 540.02135 217.6
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

No patent data available for this compound.