CID 9554733

Nsc649809

Structural Information

Molecular Formula
C17H12N6O6S
SMILES
C1=CC=C2C(=C1)/C(=N/NC(=S)N)/C=C(O2)C(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H12N6O6S/c18-17(30)21-20-12-8-15(29-14-4-2-1-3-10(12)14)16(24)19-11-6-5-9(22(25)26)7-13(11)23(27)28/h1-8H,(H,19,24)(H3,18,21,30)/b20-12+
InChIKey
IGLKURBYXLZBCL-UDWIEESQSA-N
Compound name
(4E)-4-(carbamothioylhydrazinylidene)-N-(2,4-dinitrophenyl)chromene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.0539 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.06118 187.7
[M+Na]+ 451.04312 188.6
[M-H]- 427.04662 195.2
[M+NH4]+ 446.08772 193.1
[M+K]+ 467.01706 177.5
[M+H-H2O]+ 411.05116 185.5
[M+HCOO]- 473.05210 208.1
[M+CH3COO]- 487.06775 222.8
[M+Na-2H]- 449.02857 197.3
[M]+ 428.05335 183.5
[M]- 428.05445 183.5
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.