CID 3003865

Nsc174925

Structural Information

Molecular Formula
C18H18N4S2
SMILES
CC1=CC(=CC=C1)C2NC(=S)N3N2C(=S)NC3C4=CC=CC(=C4)C
InChI
InChI=1S/C18H18N4S2/c1-11-5-3-7-13(9-11)15-19-17(23)22-16(20-18(24)21(15)22)14-8-4-6-12(2)10-14/h3-10,15-16H,1-2H3,(H,19,23)(H,20,24)
InChIKey
QUYKGEXIGADYQE-UHFFFAOYSA-N
Compound name
1,5-bis(3-methylphenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.0973 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.10458 182.0
[M+Na]+ 377.08652 193.5
[M-H]- 353.09002 186.0
[M+NH4]+ 372.13112 195.1
[M+K]+ 393.06046 184.0
[M+H-H2O]+ 337.09456 176.2
[M+HCOO]- 399.09550 186.6
[M+CH3COO]- 413.11115 191.1
[M+Na-2H]- 375.07197 175.3
[M]+ 354.09675 180.4
[M]- 354.09785 180.4
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.