CID 3004655

Nsc659382

Structural Information

Molecular Formula
C16H18N2O4S
SMILES
CCOC(=O)C(=CN1C2=C(C=C(C=C2)C)NC1=S)C(=O)OCC
InChI
InChI=1S/C16H18N2O4S/c1-4-21-14(19)11(15(20)22-5-2)9-18-13-7-6-10(3)8-12(13)17-16(18)23/h6-9H,4-5H2,1-3H3,(H,17,23)
InChIKey
POWNRSJZQTYTGH-UHFFFAOYSA-N
Compound name
diethyl 2-[(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.09872 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.105996 177.0
[M+Na]+ 357.087938 186.1
[M-H]- 333.091444 178.3
[M+NH4]+ 352.132543 191.3
[M+K]+ 373.061878 181.3
[M+H-H2O]+ 317.095980 170.4
[M+HCOO]- 379.096921 190.6
[M+CH3COO]- 393.112571 205.1
[M+Na-2H]- 355.073386 174.8
[M]+ 334.09817142 184.0
[M]- 334.09926858 184.0
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

No patent data available for this compound.