CID 99498

1-p-tolylsemicarbazide

Structural Information

Molecular Formula
C8H11N3O
SMILES
CC1=CC=C(C=C1)NNC(=O)N
InChI
InChI=1S/C8H11N3O/c1-6-2-4-7(5-3-6)10-11-8(9)12/h2-5,10H,1H3,(H3,9,11,12)
InChIKey
ZYKTTXOTZLXBES-UHFFFAOYSA-N
Compound name
(4-methylanilino)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

165.09021 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.097486 133.7
[M+Na]+ 188.079428 140.0
[M-H]- 164.082934 137.2
[M+NH4]+ 183.124033 153.2
[M+K]+ 204.053368 138.3
[M+H-H2O]+ 148.087470 127.2
[M+HCOO]- 210.088411 160.5
[M+CH3COO]- 224.104061 185.0
[M+Na-2H]- 186.064876 140.3
[M]+ 165.08966142 130.4
[M]- 165.09075858 130.4
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