CID 3001555

165550-01-6

Structural Information

Molecular Formula
C16H23NO4S
SMILES
CC(C)OC(=O)CC1=C(C=CC(=C1)NC(=S)OC(C)C)OC
InChI
InChI=1S/C16H23NO4S/c1-10(2)20-15(18)9-12-8-13(6-7-14(12)19-5)17-16(22)21-11(3)4/h6-8,10-11H,9H2,1-5H3,(H,17,22)
InChIKey
ZQLTYJYPXQPXSQ-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[2-methoxy-5-(propan-2-yloxycarbothioylamino)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.13477 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.14205 177.2
[M+Na]+ 348.12399 181.5
[M-H]- 324.12749 180.3
[M+NH4]+ 343.16859 191.5
[M+K]+ 364.09793 179.9
[M+H-H2O]+ 308.13203 169.9
[M+HCOO]- 370.13297 192.1
[M+CH3COO]- 384.14862 211.2
[M+Na-2H]- 346.10944 173.5
[M]+ 325.13422 183.3
[M]- 325.13532 183.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.