CID 642023

2-isocyanato-1,3,5-triisopropylbenzene

Structural Information

Molecular Formula
C16H23NO
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)N=C=O)C(C)C
InChI
InChI=1S/C16H23NO/c1-10(2)13-7-14(11(3)4)16(17-9-18)15(8-13)12(5)6/h7-8,10-12H,1-6H3
InChIKey
BOAYBOINRWNWJC-UHFFFAOYSA-N
Compound name
2-isocyanato-1,3,5-tri(propan-2-yl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

245.17796 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.18524 158.7
[M+Na]+ 268.16718 165.5
[M-H]- 244.17068 163.9
[M+NH4]+ 263.21178 177.2
[M+K]+ 284.14112 163.6
[M+H-H2O]+ 228.17522 152.3
[M+HCOO]- 290.17616 181.1
[M+CH3COO]- 304.19181 205.7
[M+Na-2H]- 266.15263 158.3
[M]+ 245.17741 161.6
[M]- 245.17851 161.6
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