CID 495990

Nsc675765

Structural Information

Molecular Formula
C16H12N4O3S2
SMILES
CC1=C(SC2=C1C(=O)N3C(=N2)SCC(=N3)C4=CC=C(C=C4)[N+](=O)[O-])C
InChI
InChI=1S/C16H12N4O3S2/c1-8-9(2)25-14-13(8)15(21)19-16(17-14)24-7-12(18-19)10-3-5-11(6-4-10)20(22)23/h3-6H,7H2,1-2H3
InChIKey
DHBGRDAGJUHNJJ-UHFFFAOYSA-N
Compound name
4,5-dimethyl-12-(4-nitrophenyl)-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.0351 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.04238 179.1
[M+Na]+ 395.02432 190.4
[M-H]- 371.02782 185.0
[M+NH4]+ 390.06892 191.5
[M+K]+ 410.99826 179.3
[M+H-H2O]+ 355.03236 176.0
[M+HCOO]- 417.03330 190.1
[M+CH3COO]- 431.04895 209.3
[M+Na-2H]- 393.00977 184.1
[M]+ 372.03455 182.7
[M]- 372.03565 182.7
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.