CID 495989

Nsc675760

Structural Information

Molecular Formula
C18H14N4O3S2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C4N(C3=O)N=C(CS4)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C18H14N4O3S2/c23-17-15-12-3-1-2-4-14(12)27-16(15)19-18-21(17)20-13(9-26-18)10-5-7-11(8-6-10)22(24)25/h5-8H,1-4,9H2
InChIKey
XVFLGZZGDRGFHR-UHFFFAOYSA-N
Compound name
6-(4-nitrophenyl)-4,17-dithia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.05072 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.05800 181.7
[M+Na]+ 421.03994 190.3
[M-H]- 397.04344 186.8
[M+NH4]+ 416.08454 193.1
[M+K]+ 437.01388 179.3
[M+H-H2O]+ 381.04798 178.1
[M+HCOO]- 443.04892 189.2
[M+CH3COO]- 457.06457 212.9
[M+Na-2H]- 419.02539 188.2
[M]+ 398.05017 181.9
[M]- 398.05127 181.9
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.