CID 122931

4-tert-butylphthalonitrile

Structural Information

Molecular Formula
C12H12N2
SMILES
CC(C)(C)C1=CC(=C(C=C1)C#N)C#N
InChI
InChI=1S/C12H12N2/c1-12(2,3)11-5-4-9(7-13)10(6-11)8-14/h4-6H,1-3H3
InChIKey
LOTMIRVNJTVTSU-UHFFFAOYSA-N
Compound name
4-tert-butylbenzene-1,2-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

443
Patents

184.10005 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.10733 157.9
[M+Na]+ 207.08927 168.1
[M-H]- 183.09277 161.8
[M+NH4]+ 202.13387 171.4
[M+K]+ 223.06321 164.6
[M+H-H2O]+ 167.09731 143.4
[M+HCOO]- 229.09825 169.6
[M+CH3COO]- 243.11390 216.5
[M+Na-2H]- 205.07472 160.0
[M]+ 184.09950 150.3
[M]- 184.10060 150.3
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