CID 135770473

Semicarbazide, 4-(p-butoxyphenyl)-1-(2-pyrrolylmethylene)-

Structural Information

Molecular Formula
C16H20N4O2
SMILES
CCCCOC1=CC=C(C=C1)NC(=O)N/N=C/C2=CC=CN2
InChI
InChI=1S/C16H20N4O2/c1-2-3-11-22-15-8-6-13(7-9-15)19-16(21)20-18-12-14-5-4-10-17-14/h4-10,12,17H,2-3,11H2,1H3,(H2,19,20,21)/b18-12+
InChIKey
ZCLIWOUEXQWBTP-LDADJPATSA-N
Compound name
1-(4-butoxyphenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.15863 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.16591 169.1
[M+Na]+ 323.14785 173.1
[M-H]- 299.15135 174.1
[M+NH4]+ 318.19245 183.3
[M+K]+ 339.12179 169.3
[M+H-H2O]+ 283.15589 159.5
[M+HCOO]- 345.15683 195.2
[M+CH3COO]- 359.17248 208.1
[M+Na-2H]- 321.13330 173.4
[M]+ 300.15808 168.9
[M]- 300.15918 168.9
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

No patent data available for this compound.