CID 3004627

Nsc658905

Structural Information

Molecular Formula
C21H30N2O4S
SMILES
CCC1=C(C(=CC=C1)C(C)(C)C)NC(=S)NC=C(C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C21H30N2O4S/c1-7-14-11-10-12-16(21(4,5)6)17(14)23-20(28)22-13-15(18(24)26-8-2)19(25)27-9-3/h10-13H,7-9H2,1-6H3,(H2,22,23,28)
InChIKey
IRICBUFHMAWNOR-UHFFFAOYSA-N
Compound name
diethyl 2-[[(2-tert-butyl-6-ethylphenyl)carbamothioylamino]methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.19263 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.19991 200.9
[M+Na]+ 429.18185 203.2
[M-H]- 405.18535 203.2
[M+NH4]+ 424.22645 211.6
[M+K]+ 445.15579 200.0
[M+H-H2O]+ 389.18989 193.1
[M+HCOO]- 451.19083 214.0
[M+CH3COO]- 465.20648 227.9
[M+Na-2H]- 427.16730 196.7
[M]+ 406.19208 205.8
[M]- 406.19318 205.8
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.