CID 3042728

Brn 1191787

Structural Information

Molecular Formula
C18H20N10S2
SMILES
C1=CC=C(C=C1)N2C(=NN=N2)NCCSSCCNC3=NN=NN3C4=CC=CC=C4
InChI
InChI=1S/C18H20N10S2/c1-3-7-15(8-4-1)27-17(21-23-25-27)19-11-13-29-30-14-12-20-18-22-24-26-28(18)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,21,25)(H,20,22,26)
InChIKey
AMZMMRDCUWGNCC-UHFFFAOYSA-N
Compound name
1-phenyl-N-[2-[2-[(1-phenyltetrazol-5-yl)amino]ethyldisulfanyl]ethyl]tetrazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.13138 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.13866 185.4
[M+Na]+ 463.12060 196.8
[M-H]- 439.12410 190.3
[M+NH4]+ 458.16520 189.0
[M+K]+ 479.09454 187.2
[M+H-H2O]+ 423.12864 175.8
[M+HCOO]- 485.12958 196.9
[M+CH3COO]- 499.14523 193.7
[M+Na-2H]- 461.10605 187.8
[M]+ 440.13083 190.5
[M]- 440.13193 190.5
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.