CID 77344

3741-80-8

Structural Information

Molecular Formula
C18H17N3S4
SMILES
CC(C)(C)N(SC1=NC2=CC=CC=C2S1)SC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C18H17N3S4/c1-18(2,3)21(24-16-19-12-8-4-6-10-14(12)22-16)25-17-20-13-9-5-7-11-15(13)23-17/h4-11H,1-3H3
InChIKey
VILGDADBAQFRJE-UHFFFAOYSA-N
Compound name
N,N-bis(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

2974
Patents

403.03052 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.03780 191.0
[M+Na]+ 426.01974 204.7
[M-H]- 402.02324 197.6
[M+NH4]+ 421.06434 207.0
[M+K]+ 441.99368 196.4
[M+H-H2O]+ 386.02778 187.3
[M+HCOO]- 448.02872 195.0
[M+CH3COO]- 462.04437 201.1
[M+Na-2H]- 424.00519 194.7
[M]+ 403.02997 197.5
[M]- 403.03107 197.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe