CID 54907

82746-89-2

Structural Information

Molecular Formula
C17H15N7O2S2
SMILES
CCSC1=NC2=C(S1)C=C(C=C2)NCN3C(=NN=N3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H15N7O2S2/c1-2-27-17-19-14-8-5-12(9-15(14)28-17)18-10-23-16(20-21-22-23)11-3-6-13(7-4-11)24(25)26/h3-9,18H,2,10H2,1H3
InChIKey
LIIMDKKKDSWCAF-UHFFFAOYSA-N
Compound name
2-ethylsulfanyl-N-[[5-(4-nitrophenyl)tetrazol-1-yl]methyl]-1,3-benzothiazol-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.07288 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.08016 185.8
[M+Na]+ 436.06210 195.9
[M-H]- 412.06560 192.4
[M+NH4]+ 431.10670 194.4
[M+K]+ 452.03604 184.4
[M+H-H2O]+ 396.07014 181.7
[M+HCOO]- 458.07108 199.1
[M+CH3COO]- 472.08673 216.6
[M+Na-2H]- 434.04755 190.3
[M]+ 413.07233 189.3
[M]- 413.07343 189.3
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.