CID 5482324

(z)-1-[5-chloro-1-(2-thienylsulfonyl)indol-3-yl]-3-hydroxy-3-(2h-tetrazol-5-yl)prop-2-en-1-one

Structural Information

Molecular Formula
C16H10ClN5O4S2
SMILES
C1=CSC(=C1)S(=O)(=O)N2C=C(C3=C2C=CC(=C3)Cl)/C(=C/C(=O)C4=NNN=N4)/O
InChI
InChI=1S/C16H10ClN5O4S2/c17-9-3-4-12-10(6-9)11(13(23)7-14(24)16-18-20-21-19-16)8-22(12)28(25,26)15-2-1-5-27-15/h1-8,23H,(H,18,19,20,21)/b13-7-
InChIKey
XZRUFPLNTDRHMS-QPEQYQDCSA-N
Compound name
(Z)-3-(5-chloro-1-thiophen-2-ylsulfonylindol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.98627 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.99355 196.8
[M+Na]+ 457.97549 210.2
[M-H]- 433.97899 202.9
[M+NH4]+ 453.02009 207.2
[M+K]+ 473.94943 204.0
[M+H-H2O]+ 417.98353 192.4
[M+HCOO]- 479.98447 201.8
[M+CH3COO]- 494.00012 206.5
[M+Na-2H]- 455.96094 194.4
[M]+ 434.98572 205.2
[M]- 434.98682 205.2
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.