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]+ 390.04222 185.4
[M+Na]+ 412.02416 195.9
[M-H]- 388.02766 193.6
[M+NH4]+ 407.06876 194.6
[M+K]+ 427.99810 192.5
[M+H-H2O]+ 372.03220 177.2
[M+HCOO]- 434.03314 195.1
[M+CH3COO]- 448.04879 195.8
[M+Na-2H]- 410.00961 185.8
[M]+ 389.03439 192.6
[M]- 389.03549 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.