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]+ 335.10600 177.0
[M+Na]+ 357.08794 186.1
[M-H]- 333.09144 178.3
[M+NH4]+ 352.13254 191.3
[M+K]+ 373.06188 181.3
[M+H-H2O]+ 317.09598 170.4
[M+HCOO]- 379.09692 190.6
[M+CH3COO]- 393.11257 205.1
[M+Na-2H]- 355.07339 174.8
[M]+ 334.09817 184.0
[M]- 334.09927 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.