CID 512474

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

Structural Information

Molecular Formula
C18H21N3OS
SMILES
CC(C)CN1CCN2C=CN=C2C3=C1C4=C(S3)C=CC(=C4)OC
InChI
InChI=1S/C18H21N3OS/c1-12(2)11-21-9-8-20-7-6-19-18(20)17-16(21)14-10-13(22-3)4-5-15(14)23-17/h4-7,10,12H,8-9,11H2,1-3H3
InChIKey
QOPXEYLEFWJXCA-UHFFFAOYSA-N
Compound name
13-methoxy-9-(2-methylpropyl)-17-thia-3,6,9-triazatetracyclo[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

327.14053 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.14781 178.6
[M+Na]+ 350.12975 188.9
[M-H]- 326.13325 183.9
[M+NH4]+ 345.17435 195.9
[M+K]+ 366.10369 186.9
[M+H-H2O]+ 310.13779 172.0
[M+HCOO]- 372.13873 191.6
[M+CH3COO]- 386.15438 189.5
[M+Na-2H]- 348.11520 178.1
[M]+ 327.13998 183.0
[M]- 327.14108 183.0
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.