CID 55253039

1-isocyano-4-methoxy-2-methylbenzene

Structural Information

Molecular Formula
C9H9NO
SMILES
CC1=C(C=CC(=C1)OC)[N+]#[C-]
InChI
InChI=1S/C9H9NO/c1-7-6-8(11-3)4-5-9(7)10-2/h4-6H,1,3H3
InChIKey
ZZQRRPGBKQIJDG-UHFFFAOYSA-N
Compound name
1-isocyano-4-methoxy-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

147.06842 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.075696 134.1
[M+Na]+ 170.057638 144.9
[M-H]- 146.061144 136.8
[M+NH4]+ 165.102243 153.0
[M+K]+ 186.031578 137.4
[M+H-H2O]+ 130.065680 127.2
[M+HCOO]- 192.066621 154.4
[M+CH3COO]- 206.082271 181.0
[M+Na-2H]- 168.043086 141.1
[M]+ 147.06787142 127.7
[M]- 147.06896858 127.7
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