CID 9571376

Nsc649804

Structural Information

Molecular Formula
C18H14N6O5S
SMILES
C=C(C1=C/C(=N\NC(=S)N)/C2=CC=CC=C2O1)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H14N6O5S/c1-10(20-13-7-6-11(23(25)26)8-15(13)24(27)28)17-9-14(21-22-18(19)30)12-4-2-3-5-16(12)29-17/h2-9,20H,1H2,(H3,19,22,30)/b21-14+
InChIKey
HXNDNUNHSNUWDD-KGENOOAVSA-N
Compound name
[(E)-[2-[1-(2,4-dinitroanilino)ethenyl]chromen-4-ylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.07465 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.08193 189.3
[M+Na]+ 449.06387 190.2
[M-H]- 425.06737 196.6
[M+NH4]+ 444.10847 194.9
[M+K]+ 465.03781 178.2
[M+H-H2O]+ 409.07191 187.2
[M+HCOO]- 471.07285 209.3
[M+CH3COO]- 485.08850 224.0
[M+Na-2H]- 447.04932 197.9
[M]+ 426.07410 184.3
[M]- 426.07520 184.3
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.