CID 174711

We 1061

Structural Information

Molecular Formula
C15H10BrClN4OS
SMILES
CC1=NN=C2N1C3=C(C=C(S3)Br)C(=NC2O)C4=CC=CC=C4Cl
InChI
InChI=1S/C15H10BrClN4OS/c1-7-19-20-13-14(22)18-12(8-4-2-3-5-10(8)17)9-6-11(16)23-15(9)21(7)13/h2-6,14,22H,1H3
InChIKey
FNHJIEIZAKAUAN-UHFFFAOYSA-N
Compound name
4-bromo-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

407.94473 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.95201 174.6
[M+Na]+ 430.93395 192.6
[M-H]- 406.93745 183.4
[M+NH4]+ 425.97855 191.3
[M+K]+ 446.90789 182.8
[M+H-H2O]+ 390.94199 173.8
[M+HCOO]- 452.94293 184.3
[M+CH3COO]- 466.95858 188.3
[M+Na-2H]- 428.91940 176.7
[M]+ 407.94418 197.0
[M]- 407.94528 197.0
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

No patent data available for this compound.