CID 143446

2-isocyano-1,3,5-trimethylbenzene

Structural Information

Molecular Formula
C10H11N
SMILES
CC1=CC(=C(C(=C1)C)[N+]#[C-])C
InChI
InChI=1S/C10H11N/c1-7-5-8(2)10(11-4)9(3)6-7/h5-6H,1-3H3
InChIKey
PNLRXQFLTHXBIT-UHFFFAOYSA-N
Compound name
2-isocyano-1,3,5-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

250
Patents

145.08914 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.09642 134.5
[M+Na]+ 168.07836 145.8
[M-H]- 144.08186 137.4
[M+NH4]+ 163.12296 153.8
[M+K]+ 184.05230 137.8
[M+H-H2O]+ 128.08640 127.9
[M+HCOO]- 190.08734 154.3
[M+CH3COO]- 204.10299 182.9
[M+Na-2H]- 166.06381 140.4
[M]+ 145.08859 127.6
[M]- 145.08969 127.6
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