CID 512475

5h-[1]benzothieno[2,3-f]-1,2,4-triazolo[4,3-d][1,4]diazepine, 6,7-dihydro-9-methoxy-7-(2-methylpropyl)-

Structural Information

Molecular Formula
C17H20N4OS
SMILES
CC(C)CN1CCN2C=NN=C2C3=C1C4=C(S3)C=CC(=C4)OC
InChI
InChI=1S/C17H20N4OS/c1-11(2)9-20-6-7-21-10-18-19-17(21)16-15(20)13-8-12(22-3)4-5-14(13)23-16/h4-5,8,10-11H,6-7,9H2,1-3H3
InChIKey
HLGMRORZGRDWMD-UHFFFAOYSA-N
Compound name
13-methoxy-9-(2-methylpropyl)-17-thia-3,4,6,9-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.13577 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.14305 177.7
[M+Na]+ 351.12499 188.6
[M-H]- 327.12849 182.0
[M+NH4]+ 346.16959 193.8
[M+K]+ 367.09893 186.7
[M+H-H2O]+ 311.13303 170.0
[M+HCOO]- 373.13397 189.9
[M+CH3COO]- 387.14962 188.3
[M+Na-2H]- 349.11044 177.5
[M]+ 328.13522 182.2
[M]- 328.13632 182.2
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.