CID 1256897

Oprea1_450911

Structural Information

Molecular Formula
C16H12ClN5O3S
SMILES
C1OC2=C(O1)C=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=CC=CC=C4Cl
InChI
InChI=1S/C16H12ClN5O3S/c17-11-3-1-2-4-12(11)18-15(23)8-26-16-19-20-21-22(16)10-5-6-13-14(7-10)25-9-24-13/h1-7H,8-9H2,(H,18,23)
InChIKey
POAZVIMRYGTIKX-UHFFFAOYSA-N
Compound name
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-chlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.03494 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.042216 185.4
[M+Na]+ 412.024158 195.9
[M-H]- 388.027664 193.6
[M+NH4]+ 407.068763 194.6
[M+K]+ 427.998098 192.5
[M+H-H2O]+ 372.032200 177.2
[M+HCOO]- 434.033141 195.1
[M+CH3COO]- 448.048791 195.8
[M+Na-2H]- 410.009606 185.8
[M]+ 389.03439142 192.6
[M]- 389.03548858 192.6
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.