CID 3004466

Nsc657441

Structural Information

Molecular Formula
C18H12N2O3S
SMILES
CC1=CC2=C(C=C1)N(C(=S)N2)/C=C\3/C(=O)C4=CC=CC=C4OC3=O
InChI
InChI=1S/C18H12N2O3S/c1-10-6-7-14-13(8-10)19-18(24)20(14)9-12-16(21)11-4-2-3-5-15(11)23-17(12)22/h2-9H,1H3,(H,19,24)/b12-9-
InChIKey
WIFJNMKIYDTKAJ-XFXZXTDPSA-N
Compound name
(3Z)-3-[(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methylidene]chromene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

336.05685 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.06413 176.5
[M+Na]+ 359.04607 189.6
[M-H]- 335.04957 183.2
[M+NH4]+ 354.09067 190.7
[M+K]+ 375.02001 182.6
[M+H-H2O]+ 319.05411 169.5
[M+HCOO]- 381.05505 190.0
[M+CH3COO]- 395.07070 188.1
[M+Na-2H]- 357.03152 178.0
[M]+ 336.05630 180.1
[M]- 336.05740 180.1
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