CID 3002865

Rd4-6205

Structural Information

Molecular Formula
C17H16BrNO5S2
SMILES
CC(=O)OCCC/C(=C/1\C(=O)N(C(=S)S1)CC(=O)O)/C2=CC=C(C=C2)Br
InChI
InChI=1S/C17H16BrNO5S2/c1-10(20)24-8-2-3-13(11-4-6-12(18)7-5-11)15-16(23)19(9-14(21)22)17(25)26-15/h4-7H,2-3,8-9H2,1H3,(H,21,22)/b15-13-
InChIKey
GJGQAKBTDGGRQX-SQFISAMPSA-N
Compound name
2-[(5Z)-5-[4-acetyloxy-1-(4-bromophenyl)butylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

456.96533 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.97261 180.7
[M+Na]+ 479.95455 190.2
[M-H]- 455.95805 186.8
[M+NH4]+ 474.99915 194.1
[M+K]+ 495.92849 176.3
[M+H-H2O]+ 439.96259 180.8
[M+HCOO]- 501.96353 186.3
[M+CH3COO]- 515.97918 219.7
[M+Na-2H]- 477.94000 176.9
[M]+ 456.96478 202.3
[M]- 456.96588 202.3
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

patents stripe