CID 3070836

86910-87-4

Structural Information

Molecular Formula
C18H14N4O3S3
SMILES
CC(=O)OC1=CC=CC=C1C(=O)SC2=NN=C(S2)NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C18H14N4O3S3/c1-11(23)25-14-10-6-5-9-13(14)15(24)27-18-22-21-17(28-18)20-16(26)19-12-7-3-2-4-8-12/h2-10H,1H3,(H2,19,20,21,26)
InChIKey
BSZWTWTXZXJTJZ-UHFFFAOYSA-N
Compound name
[2-[[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylcarbonyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.0228 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.03008 194.4
[M+Na]+ 453.01202 201.0
[M-H]- 429.01552 200.5
[M+NH4]+ 448.05662 203.1
[M+K]+ 468.98596 192.8
[M+H-H2O]+ 413.02006 186.7
[M+HCOO]- 475.02100 201.1
[M+CH3COO]- 489.03665 201.9
[M+Na-2H]- 450.99747 194.3
[M]+ 430.02225 196.3
[M]- 430.02335 196.3
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.