CID 3004374

Nsc648903

Structural Information

Molecular Formula
C22H29N3OS
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)N=NC(=S)NCC2=CC=CC=C2
InChI
InChI=1S/C22H29N3OS/c1-21(2,3)17-12-16(13-18(19(17)26)22(4,5)6)24-25-20(27)23-14-15-10-8-7-9-11-15/h7-13,26H,14H2,1-6H3,(H,23,27)
InChIKey
BVGAMZCQFDLMLK-UHFFFAOYSA-N
Compound name
1-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)iminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.20312 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.21040 195.8
[M+Na]+ 406.19234 200.7
[M-H]- 382.19584 203.4
[M+NH4]+ 401.23694 208.4
[M+K]+ 422.16628 195.9
[M+H-H2O]+ 366.20038 187.2
[M+HCOO]- 428.20132 213.1
[M+CH3COO]- 442.21697 229.2
[M+Na-2H]- 404.17779 197.7
[M]+ 383.20257 198.6
[M]- 383.20367 198.6
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.