CID 57588528

Atb 429

Structural Information

Molecular Formula
C16H11NO3S3
SMILES
C1=CC(=CC=C1C2=CSSC2=S)OC(=O)C3=C(C=CC(=C3)N)O
InChI
InChI=1S/C16H11NO3S3/c17-10-3-6-14(18)12(7-10)15(19)20-11-4-1-9(2-5-11)13-8-22-23-16(13)21/h1-8,18H,17H2
InChIKey
IFYIEDLRMQRZEP-UHFFFAOYSA-N
Compound name
[4-(3-sulfanylidenedithiol-4-yl)phenyl] 5-amino-2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

10
Patents

360.9901 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.99738 178.7
[M+Na]+ 383.97932 188.3
[M-H]- 359.98282 186.3
[M+NH4]+ 379.02392 192.6
[M+K]+ 399.95326 179.2
[M+H-H2O]+ 343.98736 172.7
[M+HCOO]- 405.98830 187.0
[M+CH3COO]- 420.00395 188.6
[M+Na-2H]- 381.96477 177.1
[M]+ 360.98955 180.0
[M]- 360.99065 180.0
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