CID 2415319

554407-97-5

Structural Information

Molecular Formula
C16H12N2O2S2
SMILES
C1CC2=C(C1)SC3=C2C(=NC=N3)SC4=CC=CC=C4C(=O)O
InChI
InChI=1S/C16H12N2O2S2/c19-16(20)10-4-1-2-6-12(10)22-15-13-9-5-3-7-11(9)21-14(13)17-8-18-15/h1-2,4,6,8H,3,5,7H2,(H,19,20)
InChIKey
QFTBUYQYYPLHDV-UHFFFAOYSA-N
Compound name
2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

328.03403 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.04131 171.2
[M+Na]+ 351.02325 183.2
[M-H]- 327.02675 177.2
[M+NH4]+ 346.06785 189.1
[M+K]+ 366.99719 177.2
[M+H-H2O]+ 311.03129 166.6
[M+HCOO]- 373.03223 182.2
[M+CH3COO]- 387.04788 182.9
[M+Na-2H]- 349.00870 171.4
[M]+ 328.03348 176.8
[M]- 328.03458 176.8
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

No patent data available for this compound.