CID 21156064

72152-95-5

Structural Information

Molecular Formula
C18H32N2O4
SMILES
CCCCOCCOC(=O)NCC1(CC(CC(C1)(C)C)N=C=O)C
InChI
InChI=1S/C18H32N2O4/c1-5-6-7-23-8-9-24-16(22)19-13-18(4)11-15(20-14-21)10-17(2,3)12-18/h15H,5-13H2,1-4H3,(H,19,22)
InChIKey
QAFZRSFQQKZJBF-UHFFFAOYSA-N
Compound name
2-butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.2362 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.24348 179.8
[M+Na]+ 363.22542 183.3
[M-H]- 339.22892 183.3
[M+NH4]+ 358.27002 197.5
[M+K]+ 379.19936 182.4
[M+H-H2O]+ 323.23346 174.1
[M+HCOO]- 385.23440 201.0
[M+CH3COO]- 399.25005 218.1
[M+Na-2H]- 361.21087 182.2
[M]+ 340.23565 183.5
[M]- 340.23675 183.5
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.