CID 3052399

Gr 119

Structural Information

Molecular Formula
C17H21NS
SMILES
CC1=CCN(C2C1(C3C(C2)SC4=CC=CC=C34)C)C
InChI
InChI=1S/C17H21NS/c1-11-8-9-18(3)15-10-14-16(17(11,15)2)12-6-4-5-7-13(12)19-14/h4-8,14-16H,9-10H2,1-3H3
InChIKey
AMBWPJCJSXHKDH-UHFFFAOYSA-N
Compound name
2,3,6-trimethyl-10-thia-6-azatetracyclo[7.7.0.02,7.011,16]hexadeca-3,11,13,15-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.13947 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.14675 164.0
[M+Na]+ 294.12869 174.4
[M-H]- 270.13219 169.3
[M+NH4]+ 289.17329 189.2
[M+K]+ 310.10263 169.0
[M+H-H2O]+ 254.13673 159.1
[M+HCOO]- 316.13767 176.6
[M+CH3COO]- 330.15332 176.3
[M+Na-2H]- 292.11414 164.1
[M]+ 271.13892 165.7
[M]- 271.14002 165.7
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.