CID 197383

Ad-5467

Structural Information

Molecular Formula
C16H21NO3S
SMILES
CC(C)C1C(=S)N(C2=CC=CC(=C2O1)C(C)C)CC(=O)O
InChI
InChI=1S/C16H21NO3S/c1-9(2)11-6-5-7-12-15(11)20-14(10(3)4)16(21)17(12)8-13(18)19/h5-7,9-10,14H,8H2,1-4H3,(H,18,19)
InChIKey
CLDJCRWXLDLJLO-UHFFFAOYSA-N
Compound name
2-[2,8-di(propan-2-yl)-3-sulfanylidene-1,4-benzoxazin-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

325
Patents

307.1242 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.13148 171.8
[M+Na]+ 330.11342 182.4
[M+NH4]+ 325.15802 178.3
[M+K]+ 346.08736 176.1
[M-H]- 306.11692 173.4
[M+Na-2H]- 328.09887 172.8
[M]+ 307.12365 174.0
[M]- 307.12475 174.0
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