CID 175919

We 1064

Structural Information

Molecular Formula
C15H10BrClN4OS
SMILES
CC1=NN=C2N1C3=C(C=C(S3)Br)C(NC2=O)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/h2-6,12H,1H3,(H,18,22)
InChIKey
AOGIVAYEVQLHJF-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),4,10,12-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.94473 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.95201 175.6
[M+Na]+ 430.93395 193.0
[M-H]- 406.93745 184.0
[M+NH4]+ 425.97855 192.2
[M+K]+ 446.90789 182.6
[M+H-H2O]+ 390.94199 174.7
[M+HCOO]- 452.94293 184.2
[M+CH3COO]- 466.95858 188.8
[M+Na-2H]- 428.91940 176.8
[M]+ 407.94418 196.2
[M]- 407.94528 196.2
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.