CID 2735695

1-tert-butyl-4-isocyanatobenzene

Structural Information

Molecular Formula
C11H13NO
SMILES
CC(C)(C)C1=CC=C(C=C1)N=C=O
InChI
InChI=1S/C11H13NO/c1-11(2,3)9-4-6-10(7-5-9)12-8-13/h4-7H,1-3H3
InChIKey
WUWBDQJTQTVBSQ-UHFFFAOYSA-N
Compound name
1-tert-butyl-4-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

908
Patents

175.09972 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.106996 137.0
[M+Na]+ 198.088938 145.3
[M-H]- 174.092444 142.4
[M+NH4]+ 193.133543 158.1
[M+K]+ 214.062878 143.6
[M+H-H2O]+ 158.096980 131.4
[M+HCOO]- 220.097921 162.6
[M+CH3COO]- 234.113571 185.2
[M+Na-2H]- 196.074386 145.0
[M]+ 175.09917142 138.6
[M]- 175.10026858 138.6
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

patents stripe