CID 9588416

99504-80-0

Structural Information

Molecular Formula
C19H15N5O3S
SMILES
CC1=CC(=NC2=C1C3=C(S2)C(=O)N(C(=N3)C)/N=C/C4=CC(=CC=C4)[N+](=O)[O-])C
InChI
InChI=1S/C19H15N5O3S/c1-10-7-11(2)21-18-15(10)16-17(28-18)19(25)23(12(3)22-16)20-9-13-5-4-6-14(8-13)24(26)27/h4-9H,1-3H3/b20-9+
InChIKey
DOTKKYAIARUEAK-AWQFTUOYSA-N
Compound name
4,11,13-trimethyl-5-[(E)-(3-nitrophenyl)methylideneamino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.08957 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.09685 188.7
[M+Na]+ 416.07879 205.7
[M+NH4]+ 411.12339 195.9
[M+K]+ 432.05273 200.0
[M-H]- 392.08229 194.5
[M+Na-2H]- 414.06424 195.7
[M]+ 393.08902 193.2
[M]- 393.09012 193.2
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.