CID 46863881

Methyl 3-guanidino-4-methylbenzoate nitrate

Structural Information

Molecular Formula
C10H13N3O2
SMILES
CC1=C(C=C(C=C1)C(=O)OC)N=C(N)N
InChI
InChI=1S/C10H13N3O2/c1-6-3-4-7(9(14)15-2)5-8(6)13-10(11)12/h3-5H,1-2H3,(H4,11,12,13)
InChIKey
KUPZXJAHIUUBLH-UHFFFAOYSA-N
Compound name
methyl 3-(diaminomethylideneamino)-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

207.10077 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.108046 145.8
[M+Na]+ 230.089988 152.6
[M-H]- 206.093494 150.4
[M+NH4]+ 225.134593 164.2
[M+K]+ 246.063928 151.5
[M+H-H2O]+ 190.098030 138.8
[M+HCOO]- 252.098971 172.2
[M+CH3COO]- 266.114621 195.8
[M+Na-2H]- 228.075436 148.7
[M]+ 207.10022142 144.4
[M]- 207.10131858 144.4
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

patents stripe