CID 3050788

67026-99-7

Structural Information

Molecular Formula
C12H16N4O
SMILES
CC(C)(C)N=C(NC#N)NC1=CC=C(C=C1)O
InChI
InChI=1S/C12H16N4O/c1-12(2,3)16-11(14-8-13)15-9-4-6-10(17)7-5-9/h4-7,17H,1-3H3,(H2,14,15,16)
InChIKey
YHIXHBTUOUGQOV-UHFFFAOYSA-N
Compound name
2-tert-butyl-1-cyano-3-(4-hydroxyphenyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

232.13242 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.139696 161.4
[M+Na]+ 255.121638 168.2
[M-H]- 231.125144 164.3
[M+NH4]+ 250.166243 176.5
[M+K]+ 271.095578 166.1
[M+H-H2O]+ 215.129680 148.1
[M+HCOO]- 277.130621 181.6
[M+CH3COO]- 291.146271 208.1
[M+Na-2H]- 253.107086 166.1
[M]+ 232.13187142 154.3
[M]- 232.13296858 154.3
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

No patent data available for this compound.