CID 6278506

Nsc371180

Structural Information

Molecular Formula
C28H18BrClN6S
SMILES
C1=CC=C(C=C1)N/N=C/2\C3=NC4=CC=CC=C4N=C2N(C(=S)N3C5=CC=C(C=C5)Cl)C6=CC=C(C=C6)Br
InChI
InChI=1S/C28H18BrClN6S/c29-18-10-14-21(15-11-18)35-26-25(34-33-20-6-2-1-3-7-20)27(32-24-9-5-4-8-23(24)31-26)36(28(35)37)22-16-12-19(30)13-17-22/h1-17,33H/b34-25-
InChIKey
LLHJIPASFGDHNT-NQUVTRGKSA-N
Compound name
(14E)-11-(4-bromophenyl)-13-(4-chlorophenyl)-14-(phenylhydrazinylidene)-2,9,11,13-tetrazatricyclo[8.3.1.03,8]tetradeca-1,3,5,7,9-pentaene-12-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.01855 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.02583 222.7
[M+Na]+ 607.00777 237.7
[M-H]- 583.01127 234.9
[M+NH4]+ 602.05237 229.4
[M+K]+ 622.98171 226.5
[M+H-H2O]+ 567.01581 217.6
[M+HCOO]- 629.01675 232.6
[M+CH3COO]- 643.03240 232.0
[M+Na-2H]- 604.99322 231.0
[M]+ 584.01800 243.4
[M]- 584.01910 243.4
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.