CID 90891

23236-18-2

Structural Information

Molecular Formula
C16H14N2O4S2
SMILES
CCN1C2=CC=CC=C2OC1=CC=C3C(=O)N(C(=S)S3)CC(=O)O
InChI
InChI=1S/C16H14N2O4S2/c1-2-17-10-5-3-4-6-11(10)22-13(17)8-7-12-15(21)18(9-14(19)20)16(23)24-12/h3-8H,2,9H2,1H3,(H,19,20)
InChIKey
QWFJNAHLMKUKHA-UHFFFAOYSA-N
Compound name
2-[5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

362.0395 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.04678 183.6
[M+Na]+ 385.02872 193.1
[M-H]- 361.03222 188.3
[M+NH4]+ 380.07332 197.6
[M+K]+ 401.00266 187.6
[M+H-H2O]+ 345.03676 179.4
[M+HCOO]- 407.03770 190.4
[M+CH3COO]- 421.05335 207.8
[M+Na-2H]- 383.01417 177.8
[M]+ 362.03895 186.8
[M]- 362.04005 186.8
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