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

873
Patents

175.09972 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.10700 137.0
[M+Na]+ 198.08894 145.3
[M-H]- 174.09244 142.4
[M+NH4]+ 193.13354 158.1
[M+K]+ 214.06288 143.6
[M+H-H2O]+ 158.09698 131.4
[M+HCOO]- 220.09792 162.6
[M+CH3COO]- 234.11357 185.2
[M+Na-2H]- 196.07439 145.0
[M]+ 175.09917 138.6
[M]- 175.10027 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