CID 9588421

99504-86-6

Structural Information

Molecular Formula
C19H15BrN4OS
SMILES
CC1=CC(=NC2=C1C3=C(S2)C(=O)N(C(=N3)C)/N=C/C4=CC=C(C=C4)Br)C
InChI
InChI=1S/C19H15BrN4OS/c1-10-8-11(2)22-18-15(10)16-17(26-18)19(25)24(12(3)23-16)21-9-13-4-6-14(20)7-5-13/h4-9H,1-3H3/b21-9+
InChIKey
SIBYLQHEWDLUHT-ZVBGSRNCSA-N
Compound name
5-[(E)-(4-bromophenyl)methylideneamino]-4,11,13-trimethyl-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

426.01498 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.02226 183.7
[M+Na]+ 449.00420 200.9
[M-H]- 425.00770 194.1
[M+NH4]+ 444.04880 199.9
[M+K]+ 464.97814 186.6
[M+H-H2O]+ 409.01224 182.1
[M+HCOO]- 471.01318 200.3
[M+CH3COO]- 485.02883 197.7
[M+Na-2H]- 446.98965 188.3
[M]+ 426.01443 210.1
[M]- 426.01553 210.1
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.