CID 112611

Einecs 263-955-4

Structural Information

Molecular Formula
C23H15NO4S
SMILES
CN1C2=C(C=CC3=CC=CC=C32)SC1=C(C(=O)C4=CC=CO4)C(=O)C5=CC=CO5
InChI
InChI=1S/C23H15NO4S/c1-24-20-15-7-3-2-6-14(15)10-11-18(20)29-23(24)19(21(25)16-8-4-12-27-16)22(26)17-9-5-13-28-17/h2-13H,1H3
InChIKey
SGMODQNVAQABMZ-UHFFFAOYSA-N
Compound name
1,3-bis(furan-2-yl)-2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

69
Patents

401.07217 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.07945 195.8
[M+Na]+ 424.06139 205.5
[M-H]- 400.06489 209.5
[M+NH4]+ 419.10599 210.6
[M+K]+ 440.03533 203.5
[M+H-H2O]+ 384.06943 192.0
[M+HCOO]- 446.07037 211.5
[M+CH3COO]- 460.08602 207.4
[M+Na-2H]- 422.04684 192.1
[M]+ 401.07162 203.3
[M]- 401.07272 203.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe