CID 3077101

133506-50-0

Structural Information

Molecular Formula
C18H16N4O4S
SMILES
CC(=O)OC1=CC=CC=C1C(=O)OCCSC2=NN=NN2C3=CC=CC=C3
InChI
InChI=1S/C18H16N4O4S/c1-13(23)26-16-10-6-5-9-15(16)17(24)25-11-12-27-18-19-20-21-22(18)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3
InChIKey
DKNYQBARFMFUHA-UHFFFAOYSA-N
Compound name
2-(1-phenyltetrazol-5-yl)sulfanylethyl 2-acetyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.08923 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.09651 187.6
[M+Na]+ 407.07845 195.4
[M-H]- 383.08195 192.7
[M+NH4]+ 402.12305 195.5
[M+K]+ 423.05239 190.8
[M+H-H2O]+ 367.08649 177.0
[M+HCOO]- 429.08743 201.8
[M+CH3COO]- 443.10308 213.4
[M+Na-2H]- 405.06390 187.2
[M]+ 384.08868 193.9
[M]- 384.08978 193.9
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.