CID 135624080

103291-36-7

Structural Information

Molecular Formula
C17H23N5O2S
SMILES
CC1(CC2=C(C(=NCCCC(=O)O)C1)SC3=NC=NC(=C3N2)NC)C
InChI
InChI=1S/C17H23N5O2S/c1-17(2)7-10(19-6-4-5-12(23)24)14-11(8-17)22-13-15(18-3)20-9-21-16(13)25-14/h9,22H,4-8H2,1-3H3,(H,23,24)(H,18,20,21)
InChIKey
FOHJBEQCCVVVIG-UHFFFAOYSA-N
Compound name
4-[[7,7-dimethyl-4-(methylamino)-6,8-dihydro-5H-pyrimido[4,5-b][1,4]benzothiazin-9-ylidene]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.15726 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.16454 181.1
[M+Na]+ 384.14648 187.3
[M-H]- 360.14998 179.9
[M+NH4]+ 379.19108 193.1
[M+K]+ 400.12042 181.5
[M+H-H2O]+ 344.15452 173.0
[M+HCOO]- 406.15546 189.5
[M+CH3COO]- 420.17111 218.2
[M+Na-2H]- 382.13193 185.4
[M]+ 361.15671 180.7
[M]- 361.15781 180.7
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.