CID 176004

105247-17-4

Structural Information

Molecular Formula
C22H27NOS2
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CN2C3=CC=CC=C3SC2=S
InChI
InChI=1S/C22H27NOS2/c1-21(2,3)15-11-14(12-16(19(15)24)22(4,5)6)13-23-17-9-7-8-10-18(17)26-20(23)25/h7-12,24H,13H2,1-6H3
InChIKey
FQQRWOWMCBISBN-UHFFFAOYSA-N
Compound name
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-benzothiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

385.1534 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.16068 193.4
[M+Na]+ 408.14262 204.3
[M-H]- 384.14612 199.3
[M+NH4]+ 403.18722 208.3
[M+K]+ 424.11656 196.5
[M+H-H2O]+ 368.15066 187.7
[M+HCOO]- 430.15160 201.4
[M+CH3COO]- 444.16725 217.6
[M+Na-2H]- 406.12807 192.8
[M]+ 385.15285 200.0
[M]- 385.15395 200.0
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

patents stripe