CID 321607

Nsc273895

Structural Information

Molecular Formula
C18H18N4O2S2
SMILES
C1=CC=C2C(=C1)N=C(O2)NCCSSCCNC3=NC4=CC=CC=C4O3
InChI
InChI=1S/C18H18N4O2S2/c1-3-7-15-13(5-1)21-17(23-15)19-9-11-25-26-12-10-20-18-22-14-6-2-4-8-16(14)24-18/h1-8H,9-12H2,(H,19,21)(H,20,22)
InChIKey
SUODIDLQVQGSFR-UHFFFAOYSA-N
Compound name
N-[2-[2-(1,3-benzoxazol-2-ylamino)ethyldisulfanyl]ethyl]-1,3-benzoxazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.08713 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.09441 180.1
[M+Na]+ 409.07635 191.9
[M-H]- 385.07985 188.5
[M+NH4]+ 404.12095 193.4
[M+K]+ 425.05029 187.4
[M+H-H2O]+ 369.08439 174.5
[M+HCOO]- 431.08533 196.3
[M+CH3COO]- 445.10098 191.9
[M+Na-2H]- 407.06180 185.9
[M]+ 386.08658 190.8
[M]- 386.08768 190.8
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.