CID 3051961

Web 1175

Structural Information

Molecular Formula
C14H8BrClN4OS
SMILES
C1C2=NNC(=O)N2C3=C(C=C(S3)Br)C(=N1)C4=CC=CC=C4Cl
InChI
InChI=1S/C14H8BrClN4OS/c15-10-5-8-12(7-3-1-2-4-9(7)16)17-6-11-18-19-14(21)20(11)13(8)22-10/h1-5H,6H2,(H,19,21)
InChIKey
FNGWVUPXUNZLRG-UHFFFAOYSA-N
Compound name
4-bromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10-tetraen-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

393.92908 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.93636 170.2
[M+Na]+ 416.91830 188.3
[M-H]- 392.92180 178.9
[M+NH4]+ 411.96290 187.2
[M+K]+ 432.89224 178.0
[M+H-H2O]+ 376.92634 169.5
[M+HCOO]- 438.92728 180.5
[M+CH3COO]- 452.94293 184.1
[M+Na-2H]- 414.90375 173.4
[M]+ 393.92853 191.4
[M]- 393.92963 191.4
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

patents stripe