CID 3001572

Nsc657580

Structural Information

Molecular Formula
C14H9N3O5S
SMILES
CC1=CC(=O)/C(=C/N2C3=C(C=CC(=C3)[N+](=O)[O-])NC2=S)/C(=O)O1
InChI
InChI=1S/C14H9N3O5S/c1-7-4-12(18)9(13(19)22-7)6-16-11-5-8(17(20)21)2-3-10(11)15-14(16)23/h2-6H,1H3,(H,15,23)/b9-6-
InChIKey
XDEVNFBVDHJJMS-TWGQIWQCSA-N
Compound name
(3Z)-6-methyl-3-[(6-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)methylidene]pyran-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.0263 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.03358 171.8
[M+Na]+ 354.01552 182.1
[M-H]- 330.01902 177.7
[M+NH4]+ 349.06012 183.7
[M+K]+ 369.98946 172.5
[M+H-H2O]+ 314.02356 169.2
[M+HCOO]- 376.02450 187.4
[M+CH3COO]- 390.04015 197.6
[M+Na-2H]- 352.00097 175.3
[M]+ 331.02575 172.7
[M]- 331.02685 172.7
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.