CID 3004375

Nsc648904

Structural Information

Molecular Formula
C27H39N3OS
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)NC(=S)N=NC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C27H39N3OS/c1-16(2)19-12-11-13-20(17(3)4)23(19)28-25(32)30-29-18-14-21(26(5,6)7)24(31)22(15-18)27(8,9)10/h11-17,31H,1-10H3,(H,28,32)
InChIKey
BGOSZMJCHZCMNE-UHFFFAOYSA-N
Compound name
1-(3,5-ditert-butyl-4-hydroxyphenyl)imino-3-[2,6-di(propan-2-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.28137 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.28865 214.6
[M+Na]+ 476.27059 218.2
[M-H]- 452.27409 222.0
[M+NH4]+ 471.31519 224.6
[M+K]+ 492.24453 214.0
[M+H-H2O]+ 436.27863 205.9
[M+HCOO]- 498.27957 228.0
[M+CH3COO]- 512.29522 248.1
[M+Na-2H]- 474.25604 211.1
[M]+ 453.28082 218.8
[M]- 453.28192 218.8
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.